MULTI-TARGET DISCOVERY · SERVICE CATALOG 2026.09

Turn multi-enzyme profiles
into your next R&D decision.

Combine relevant targets and experimental data around selectivity, repurposing, pathway mechanisms and impurity evidence. Each analysis answers a defined question, produces reviewable deliverables and guides the next validation step.

Explore 23 research servicesExplore service packages

Explore services and combine them in an online inquiry. Computation, additional models and experiments are scoped per project.

05Product lines
23Combined research services
223Existing model entries
12Library docking targets
Existing models available

Baseline predictive models are available; panel selection and acceptance criteria are defined per project.

Project data integration

Existing models can be reused; new conclusions require external data, analysis and project-specific validation.

Additional models required

The requested endpoints are outside the current model package and require integration or development.

01 / BUSINESS PORTFOLIO

Services organized around research decisions

5 primary lines, 13 secondary lines and 23 service categories. One service can use multiple models, and one model can support different decisions. Overlapping targets are not counted as independent models.

LEVEL 1 · DS

Discovery & Selectivity

From compound libraries to leads worth advancing

LEVEL 2 · DS-SEL
Selectivity & off-target screening02 Cat
LEVEL 2 · DS-REP
Repurposing & target discovery02 Cat
LEVEL 1 · PM

Multi-Enzyme Mechanism Panels

Organize target evidence around biological questions

LEVEL 2 · PM-ONC
Proliferation & DNA repair02 Cat
LEVEL 2 · PM-SIG
Signaling & inflammation02 Cat
LEVEL 2 · PM-EPI
Epigenetics01 Cat
LEVEL 2 · PM-MET
Metabolism & proteostasis02 Cat
LEVEL 2 · PM-FIB
Matrix remodeling01 Cat
LEVEL 1 · SF

Safety & Development Risk

Identify signals that warrant further testing

LEVEL 2 · SF-PHAR
Pharmacological risk signals01 Cat
LEVEL 2 · SF-DEV
Developability extensions02 Cat
LEVEL 1 · TR

Translation & Experimental Feedback

Connect molecular predictions to cells and exposure

LEVEL 2 · TR-CELL
Cellular & exposure bridging02 Cat
LEVEL 2 · TR-EXP
Combinations & experimental feedback02 Cat
LEVEL 1 · RG

Impurity & Regulatory Evidence

Organize predictions into reviewable evidence

LEVEL 2 · RG-IMP
Impurity assessment03 Cat
LEVEL 2 · RG-EVD
Model evidence review01 Cat
02 / SERVICE CATALOG

Find the services your next research round needs

Filter by research objective, panel or data readiness. Each service specifies its deliverables and the evidence needed to move from prediction to validation.

23 services
DS-SEL-001
Discovery & Selectivity / Selectivity & off-target screening
Existing models available

Off-Target Activity Profiles & Retest Priorities

Off-Target Navigator

Identify other targets a candidate may affect, so limited experimental budgets focus on the most relevant off-target questions.

223 existing model entries · project-specific scope
223 model entries; scoped per project
Inputs

Structures as SMILES or an SDF-derived table, desired and excluded targets, library size; optional existing activity data.

Core deliverables

Compound × target predictions, applicability-domain tiers, cross-activity evidence cards and orthogonal retest priorities.

Methods, scope & deliverable details
Suitable for
Medicinal chemistry / lead optimization / CRO biochemical screening
Models & analysis
Select a panel from 223 model entries; retain individual results and stratify by endpoint comparability and domain. Build cross-target scores only with calibration data.
Scope & limitations
Coverage is limited to the inventory and lacks many receptor and ion-channel antitargets. Low scores do not establish safety; cross-assay pAffinity differences are not selectivity ratios.
Validation & acceptance
Freeze the library and panel; test high-risk and representative low-risk candidates with orthogonal biochemical assays and report confirmation and misses.
Pricing dimensions
Compound batch × panel scope × review depth
Panel targets
See the full inventory below; select targets by disease context, primary target and off-target scope.
DS-SEL-002
Discovery & Selectivity / Selectivity & off-target screening
Existing models available

Related-Enzyme Selectivity & Lead Differentiation

Selectivity Studio

Identify selectivity directions worth testing within similarly active series, supporting lead selection and differentiation.

26 existing model entries · project-specific scope
CDK1 · CDK2 · CDK4 · CDK6 · CDK7 · CDK8 · CDK9 · AKT1 · AKT2 · AKT3 · AURKA · AURKB · PIM1 · PIM2 · PIM3 · PDE4A · PDE4B · PDE4D · HDAC1 · HDAC2 · HDAC3 · HDAC6 · HDAC8 · SIRT1 · SIRT2
Inputs

Candidate series, primary target and related controls; optional paired IC50 / Ki under consistent conditions.

Core deliverables

Selectivity trends, model disagreements and priority paired tests within CDK, AKT, PIM, PDE or HDAC subpanels.

Methods, scope & deliverable details
Suitable for
Medicinal chemistry / chemical biology / differentiated lead development
Models & analysis
Within-series ranking, analogue evidence and applicability domains. Calculate selectivity windows only after aligning endpoints and assays.
Scope & limitations
Families are selected per project and do not form one biological pathway. Retain and review both HDAC1 model IDs. These predictions do not establish PROTAC degradation selectivity.
Validation & acceptance
Retest the primary and related targets under matched conditions to assess selectivity direction and ranking stability.
Pricing dimensions
Series × related-target subpanel
Panel targets
CDK1, CDK2, CDK4, CDK6, CDK7, CDK8, CDK9, AKT1, AKT2, AKT3, AURKA, AURKB, PIM1, PIM2, PIM3, PDE4A, PDE4B, PDE4D, HDAC1, HDAC2, HDAC3, HDAC6, HDAC8, SIRT1, SIRT2
DS-REP-001
Discovery & Selectivity / Repurposing & target discovery
Project data integration

Known-Drug Repurposing Opportunities

RePurpose Compass

Combine drug structures, target profiles and disease context to prioritize candidates for validation in a new research setting.

223 existing model entries · project-specific scope
223 model entries; scoped per project
Inputs

Traceable known-drug list, SMILES and disease context; optional exposure, tissue expression and clinical evidence.

Core deliverables

Disease-context shortlist, separation of known and predicted targets, exposure gaps and a validation plan.

Methods, scope & deliverable details
Suitable for
Drug redevelopment / academic translation / pipeline expansion
Models & analysis
Multi-target QSAR plus curated disease mechanisms, expression, dependency and exposure evidence; use multiple criteria rather than the highest target score as an efficacy proxy.
Additional data needed
Drug identity and approval status, disease associations, tissue expression and exposure
Scope & limitations
6,220 library compounds are not 6,220 approved drugs. Verify approval, achievable exposure and new-use evidence individually. Results are research opportunities, not clinical efficacy claims.
Validation & acceptance
Compare against known activity and a simple similarity baseline; assess cellular effects and cytotoxicity in the intended system.
Pricing dimensions
Disease context × drug library × evidence depth
Panel targets
See the full inventory below; select targets by disease context, primary target and off-target scope.
DS-REP-002
Discovery & Selectivity / Repurposing & target discovery
Project data integration

Target Deconvolution for Phenotypic Hits

Phenotype-to-Target

Generate testable target mechanisms for cellular hits and distinguish intended, associated and nonspecific effects.

223 existing model entries · project-specific scope
223 model entries; scoped per project
Inputs

Hits, negative analogues, structures, phenotype, concentration and time; optional transcriptomic, phosphorylation or genetic perturbation data.

Core deliverables

Ranked mechanism hypotheses, supporting and conflicting evidence, targets to exclude and orthogonal confirmation priorities.

Methods, scope & deliverable details
Suitable for
Phenotypic screening / chemical biology / translational research
Models & analysis
Cross-match predicted target profiles with phenotype, expression and perturbation evidence; record alternatives and model gaps separately.
Additional data needed
Cellular phenotype, expression or perturbation evidence
Scope & limitations
Correlation and pathway enrichment do not prove binding or causality. Predicted targets cannot replace engagement, chemoproteomics or genetic rescue evidence.
Validation & acceptance
Prioritize orthogonal target confirmation and genetic perturbation rather than repeating only the original phenotype.
Pricing dimensions
Hit series × mechanistic question
Panel targets
See the full inventory below; select targets by disease context, primary target and off-target scope.
[REACTOME]
PM-ONC-001
Multi-Enzyme Mechanism Panels / Proliferation & DNA repair
Existing models available

Cell-Cycle & Antiproliferative Enzyme Panel

Cell-Cycle Panel

Organize cell-cycle activities into a comparable panel to guide biochemical retests and subsequent proliferation studies.

14 existing model entries · project-specific scope
CDK1 · CDK2 · CDK4 · CDK6 · CDK7 · CDK9 · AURKA · AURKB · PLK1 · CDC7 · WEE1 · CHEK1 · TTK · BUB1
Inputs

Structures, cell type and intended mechanism; optional cell-cycle, proliferation and toxicity data.

Core deliverables

Cell-cycle target profiles, candidate mechanism groups, key gaps and cellular readout recommendations.

Methods, scope & deliverable details
Suitable for
Early oncology / cell-cycle research
Models & analysis
Organize QSAR by cell-cycle modules and report node-specific evidence and uncertainty separately.
Scope & limitations
Target activity signals do not predict tumor killing or tumor selectivity. Cell-cycle arrest and cell death require separate validation.
Validation & acceptance
Pair biochemical endpoints with cell-cycle / proliferation readouts and examine concentration and time dependence.
Pricing dimensions
Compound batch × panel
Panel targets
CDK1, CDK2, CDK4, CDK6, CDK7, CDK9, AURKA, AURKB, PLK1, CDC7, WEE1, CHEK1, TTK, BUB1
PM-ONC-002
Multi-Enzyme Mechanism Panels / Proliferation & DNA repair
Project data integration

DNA Repair & Synthetic-Lethality Opportunity Panel

DDR Opportunity Panel

Place repair and checkpoint targets in defined genetic contexts to prioritize sensitivity and combination hypotheses.

10 existing model entries · project-specific scope
PARP1 · PARP2 · PARG · ATR · ATM · PRKDC · CHEK1 · CHEK2 · WEE1 · USP1
Inputs

Structures, tumor genetic context and repair defects; optional knockout / rescue and drug-response data.

Core deliverables

DDR profiles, genetic-context stratification, mechanism combinations and validation priorities.

Methods, scope & deliverable details
Suitable for
Oncology / DNA repair / synthetic-lethality research
Models & analysis
QSAR plus repair-pathway annotations and dependency or matched-system evidence; distinguish predicted target effects from genetic-context evidence.
Additional data needed
Genetic context, dependency and matched experimental controls
Scope & limitations
DDR inhibition is not compound DNA reactivity or Ames positivity. Synthetic lethality requires genotype-controlled validation and cannot be inferred from two high scores.
Validation & acceptance
Use matched genetic controls to test target activity, context-dependent sensitivity and combination hypotheses.
Pricing dimensions
Genetic context × candidate panel
Panel targets
PARP1, PARP2, PARG, ATR, ATM, PRKDC, CHEK1, CHEK2, WEE1, USP1
PM-SIG-001
Multi-Enzyme Mechanism Panels / Signaling & inflammation
Existing models available

Growth Signaling & Dual-Axis Enzyme Panel

Growth-Signal Panel

Compare activity across growth-signaling nodes to prepare candidates for pathway and feedback studies.

14 existing model entries · project-specific scope
PIK3CA · PIK3CG · AKT1 · AKT2 · AKT3 · MTOR · PDPK1 · RPS6KB1 · BRAF · RAF1 · MAP2K1 · MAPK1 · PTPN11 · KRAS
Inputs

Structures, target nodes and cellular context; optional time-resolved phosphorylation or drug-response data.

Core deliverables

Activity profiles across two signaling axes, covered and missing nodes, cross-activity signals and recommended readouts.

Methods, scope & deliverable details
Suitable for
Oncology signaling / targeted lead optimization
Models & analysis
Organize predictions by directed pathway relationships. Current output maps node evidence; pathway output requires project calibration.
Scope & limitations
Do not sum pAffinity into pathway inhibition. Several upstream / bypass nodes, including EGFR, ERBB2 and MAPK3, are absent. KRAS is a related target entry.
Validation & acceptance
Pair biochemical and phosphorylation readouts to examine direction, feedback and time dependence.
Pricing dimensions
Library × signaling axis
Panel targets
PIK3CA, PIK3CG, AKT1, AKT2, AKT3, MTOR, PDPK1, RPS6KB1, BRAF, RAF1, MAP2K1, MAPK1, PTPN11, KRAS
PM-SIG-002
Multi-Enzyme Mechanism Panels / Signaling & inflammation
Existing models available

Inflammation & Immune Signaling Enzyme Panel

Inflammation Panel

Compare activity across inflammatory nodes to prioritize cytokine and immune-cell studies.

14 existing model entries · project-specific scope
IRAK1 · IRAK4 · IKBKB · CHUK · TBK1 · MAPK14 · MAPKAPK2 · RIPK1 · RIPK2 · PDE4A · PDE4B · PDE4D · CASP1 · MALT1
Inputs

Structures, inflammatory context and cell type; optional stimulus and readout details.

Core deliverables

Node coverage, cross-activity profiles, applicability domains and cellular validation routes.

Methods, scope & deliverable details
Suitable for
Early inflammation / autoimmune research
Models & analysis
Organize existing targets into innate immunity, MAPK, cyclic-nucleotide and related submodules.
Scope & limitations
JAK1/2/3 and TYK2 are absent; this is not a complete JAK or immune-safety panel. Profiles do not directly predict percentage cytokine reductions.
Validation & acceptance
Validate target effects, cell viability and intended readouts within a defined cell and stimulus context.
Pricing dimensions
Mechanistic subpanel × compound batch
Panel targets
IRAK1, IRAK4, IKBKB, CHUK, TBK1, MAPK14, MAPKAPK2, RIPK1, RIPK2, PDE4A, PDE4B, PDE4D, CASP1, MALT1
PM-EPI-001
Multi-Enzyme Mechanism Panels / Epigenetics
Existing models available

Epigenetic Enzyme Activity Spectrum

Epigenetic Spectrum

Review deacetylation, methylation and demethylation targets together to select candidates and controls for mechanism studies.

25 existing model entries · project-specific scope
HDAC1 · HDAC2 · HDAC3 · HDAC4 · HDAC5 · HDAC6 · HDAC8 · HDAC11 · SIRT1 · SIRT2 · EZH2 · PRMT1 · PRMT5 · SUV39H2 · SMYD3 · NSD2 · KDM1A · KDM2B · KDM4C · KDM5A · KDM5B · DNMT1 · METTL3 · KAT6A
Inputs

Structures, epigenetic mechanism and cellular context; optional protein-modification / transcriptional readouts.

Core deliverables

Epigenetic profiles, within-family selectivity trends, mechanism controls and validation panels.

Methods, scope & deliverable details
Suitable for
Oncology / epigenetics / chemical biology
Models & analysis
Combine existing models by functional module, retaining model IDs and source quality metrics.
Scope & limitations
Predicted binding or inhibition does not establish altered chromatin or transcription. Not all chromatin readers are covered.
Validation & acceptance
Pair biochemical activity with relevant modification / transcriptional readouts.
Pricing dimensions
Mechanism module × candidate series
Panel targets
HDAC1, HDAC2, HDAC3, HDAC4, HDAC5, HDAC6, HDAC8, HDAC11, SIRT1, SIRT2, EZH2, PRMT1, PRMT5, SUV39H2, SMYD3, NSD2, KDM1A, KDM2B, KDM4C, KDM5A, KDM5B, DNMT1, METTL3, KAT6A
PM-MET-001
Multi-Enzyme Mechanism Panels / Metabolism & proteostasis
Existing models available

Metabolism & Lipid Synthesis Enzyme Panel

Metabolic Rewiring Panel

Identify candidate activity at nucleotide, amino-acid and lipid nodes to guide metabolic functional experiments.

11 existing model entries · project-specific scope
DHODH · GLS · LDHA · MAT2A · ACACA · ACACB · FASN · SCD · XDH · TYMS · NMT1
Inputs

Structures and cellular / nutritional conditions; optional metabolomics, flux or activity data.

Core deliverables

Metabolic node profiles, context-dependent hypotheses, coverage gaps and functional retest recommendations.

Methods, scope & deliverable details
Suitable for
Metabolic disease / early cancer metabolism
Models & analysis
Multi-enzyme profiles plus metabolic annotations; metabolic-model integration can be added when exchange fluxes and culture conditions are available.
Scope & limitations
Activity scores do not directly define flux or metabolic reprogramming. NAMPT, IDO1, TDO2, PKM and HMGCR models are absent.
Validation & acceptance
Test biochemical activity, metabolic readouts and cellular response under agreed culture conditions.
Pricing dimensions
Metabolic question × candidate batch
Panel targets
DHODH, GLS, LDHA, MAT2A, ACACA, ACACB, FASN, SCD, XDH, TYMS, NMT1
PM-MET-002
Multi-Enzyme Mechanism Panels / Metabolism & proteostasis
Existing models available

Proteostasis & Degradation Mechanism Panel

Proteostasis Panel

Review deubiquitination, proteasome, chaperone and related regulators to choose proteostasis validation candidates.

13 existing model entries · project-specific scope
USP1 · USP7 · USP19 · USP30 · SENP6 · SENP7 · SENP8 · PSMB5 · MDM2 · BIRC2 · XIAP · HSP90AA1 · HSP90AB1
Inputs

Structures, intended mechanism, target protein and cellular system.

Core deliverables

Proteostasis profiles, low-confidence node flags, orthogonal retests and protein-level readout recommendations.

Methods, scope & deliverable details
Suitable for
Early proteostasis / protein degradation research
Models & analysis
Organize entries by mechanistic role rather than source family labels; distinguish catalytic enzymes from related regulators.
Scope & limitations
Does not predict PROTAC ternary complexes, DC50 or ubiquitination kinetics. Low-confidence entries such as SENP7/8 require particular review.
Validation & acceptance
Pair biochemical or binding assays with cellular protein-level / stability readouts.
Pricing dimensions
Mechanism module × candidate series
Panel targets
USP1, USP7, USP19, USP30, SENP6, SENP7, SENP8, PSMB5, MDM2, BIRC2, XIAP, HSP90AA1, HSP90AB1
PM-FIB-001
Multi-Enzyme Mechanism Panels / Matrix remodeling
Existing models available

Fibrosis & Matrix Remodeling Panel

Matrix Remodeling Panel

Combine TGFβ, ROCK and matrix-protease activity profiles to support mechanistic candidate screening.

16 existing model entries · project-specific scope
TGFBR1 · TGFBR2 · ROCK1 · ROCK2 · MMP1 · MMP2 · MMP3 · MMP7 · MMP8 · MMP9 · MMP12 · MMP13 · MMP14 · ADAM17 · ADAMTS5 · CTSK
Inputs

Structures, tissue source and fibrosis phenotype; optional matrix / collagen and viability data.

Core deliverables

Signaling and matrix node profiles, candidate controls and cellular / tissue readout plans.

Methods, scope & deliverable details
Suitable for
Fibrosis / skin / tissue remodeling R&D
Models & analysis
Existing QSAR panels plus curated mechanistic roles; distinguish matrix production from degradation evidence.
Scope & limitations
Binding scores do not determine net tissue collagen changes. Different MMPs and cell sources may produce different effects.
Validation & acceptance
Test node effects and collagen / matrix readouts in tissue context; one positive enzyme result does not establish antifibrotic action.
Pricing dimensions
Tissue context × candidate batch
Panel targets
TGFBR1, TGFBR2, ROCK1, ROCK2, MMP1, MMP2, MMP3, MMP7, MMP8, MMP9, MMP12, MMP13, MMP14, ADAM17, ADAMTS5, CTSK
SF-PHAR-001
Safety & Development Risk / Pharmacological risk signals
Existing models available

Coagulation & Key-Enzyme Risk Prescreen

Safety Signal Panel

Identify early off-target signals associated with coagulation, proteolysis and key cellular regulators.

20 existing model entries · project-specific scope
F2 · F9 · F10 · F11 · KLKB1 · PLG · PLAT · PLAU · ACE · REN · PDE3A · PDE3B · DPP8 · DPP9 · PSMB5 · CASP3 · CASP7 · CTSD · CTSB · CTSL
Inputs

Structures, desired targets and mechanisms to avoid; optional unbound exposure and functional readouts.

Core deliverables

Mechanistic risk-signal matrix, missing target and functional tests; add exposure interpretation when comparable data exist.

Methods, scope & deliverable details
Suitable for
Lead optimization / safety pharmacology
Models & analysis
Map target profiles to mechanistic concerns and report predictions, coverage gaps and experimental recommendations separately.
Scope & limitations
This is a pharmacological prescreen, not a negative toxicity finding, organ-toxicity predictor or complete safety-pharmacology panel. hERG is absent.
Validation & acceptance
Confirm key antitargets biochemically, then select functional studies by mechanism.
Pricing dimensions
Candidate batch × risk panel
Panel targets
F2, F9, F10, F11, KLKB1, PLG, PLAT, PLAU, ACE, REN, PDE3A, PDE3B, DPP8, DPP9, PSMB5, CASP3, CASP7, CTSD, CTSB, CTSL
SF-DEV-001
Safety & Development Risk / Developability extensions
Project data integration

Activity–Cytotoxicity Window Assessment

Activity–Safety Window

Combine target activity, cellular effect and cytotoxicity in matched systems to identify nonspecific-damage hits.

11 existing model entries · project-specific scope
CDK1 · CDK2 · CDK4 · CDK6 · AURKA · AURKB · PSMB5 · CASP3 · CASP7 · MTOR · AKT1
Inputs

Structures, biochemical data and same-system efficacy / CC50; optional unbound concentration and permeability.

Core deliverables

Matched effect–toxicity windows, causes of disagreement, missing concentration tests and candidate priorities.

Methods, scope & deliverable details
Suitable for
Phenotypic screening / lead optimization
Models & analysis
Integrate target profiles with client measurements or separately validated cellular endpoints; align endpoints and units before comparison.
Additional data needed
Same-system efficacy and cytotoxicity data, or a separately validated specialized model
Scope & limitations
The package has no CC50 prediction weights. Ratios across cell lines or between cellular CC50 and biochemical IC50 do not establish a therapeutic window.
Validation & acceptance
Validate ranking and windows using paired effect and toxicity curves in one system.
Pricing dimensions
Cellular system × candidate batch
Panel targets
CDK1, CDK2, CDK4, CDK6, AURKA, AURKB, PSMB5, CASP3, CASP7, MTOR, AKT1
SF-DEV-002
Safety & Development Risk / Developability extensions
Additional models required

Metabolism & Interaction Extension

ADME & Interaction Extension

Add metabolic and interaction evidence for active candidates to plan developability experiments.

Specialized endpoints configured separately · project-specific scope
Additional endpoints / specialized evidence
Inputs

Structures, CYP / transporter / microsomal data and exposure; route of administration and research purpose.

Core deliverables

Specialized endpoint predictions or measurements, risk tiers, M12-related gaps and follow-up testing.

Methods, scope & deliverable details
Suitable for
DMPK / lead development
Models & analysis
Integrate CYP inhibition, stability or transporter models separately; add mechanistic prediction as appropriate to the intended use.
Additional data needed
Specialized CYP, transporter, microsomal data or models
Scope & limitations
The 223 entries contain no CYP, hERG or transporter endpoints. CYP inhibition does not cover induction, time-dependent inhibition or human DDI.
Validation & acceptance
Verify endpoint models or measurements before determining whether exposure / DDI modeling is supported.
Pricing dimensions
Additional endpoint × candidate batch
[M12]
TR-CELL-001
Translation & Experimental Feedback / Cellular & exposure bridging
Project data integration

Biochemical-to-Cellular Activity Bridge

AssayBridge

Build biochemical–cellular relationships within a defined system to select biochemical hits for cellular testing.

8 existing model entries · project-specific scope
PIK3CA · AKT1 · MTOR · MAP2K1 · MAPK1 · PARP1 · ATR · WEE1
Inputs

Compound-linked biochemical activity, cellular effect, toxicity, context, concentration and time; optional permeability / target engagement.

Core deliverables

Project-specific bridging model, independent holdout performance, abstention for out-of-domain or insufficient data, and next-cellular-test priorities.

Methods, scope & deliverable details
Suitable for
CRO biochemical and cellular teams / translational pharmacology
Models & analysis
Re-select starting panels per project. Compare multi-target models against single-target / chemical-similarity baselines with grouped or temporal holdouts.
Additional data needed
Paired biochemical / cellular data, system metadata and independent test sets
Scope & limitations
Insufficient paired data supports relationship review and study design, not precise cellular EC50 predictions. IC50 cannot directly become cellular inhibition percentages.
Validation & acceptance
Group by chemical series and retain independent cellular experiments; assess coverage, errors and effect discrimination rather than training fit alone.
Pricing dimensions
Cellular system × data pairing × validation rounds
Panel targets
PIK3CA, AKT1, MTOR, MAP2K1, MAPK1, PARP1, ATR, WEE1
TR-CELL-002
Translation & Experimental Feedback / Cellular & exposure bridging
Project data integration

Exposure–Target–Pathway Response

Exposure-to-Response

Connect achievable unbound exposure with target and cellular responses to compare candidates in defined experimental scenarios.

7 existing model entries · project-specific scope
PIK3CA · AKT1 · MTOR · MAP2K1 · MAPK1 · PARP1 · PDE4B
Inputs

Exposure time courses, unbound fraction, interpretable potency / binding parameters, action type, pathway readouts and timing.

Core deliverables

Scenario response curves, parameter sensitivity, non-identifiable factors and measurement recommendations.

Methods, scope & deliverable details
Suitable for
Translational pharmacology / mechanistic PK–PD
Models & analysis
Calibrate exposure–response or mechanistic models to the system; propagate uncertainty across links and evaluate holdouts.
Additional data needed
Unbound exposure, potency / binding parameters and time-resolved pathway data
Scope & limitations
Mixed-endpoint pAffinity is not directly Kd / Ki. Without matched time courses and parameters, outputs are hypothetical scenarios rather than clinical doses or human efficacy.
Validation & acceptance
Validate exposure–node response before node–pathway relationships, then test generalization to new exposure schedules.
Pricing dimensions
Mechanistic chain × scenarios × calibration data
Panel targets
PIK3CA, AKT1, MTOR, MAP2K1, MAPK1, PARP1, PDE4B
TR-EXP-001
Translation & Experimental Feedback / Combinations & experimental feedback
Project data integration

Pathway Complementarity & Combination Study Design

Combination Blueprint

Identify complementary effects or potential reductions in bypass compensation to choose combination candidates and controls.

9 existing model entries · project-specific scope
PARP1 · ATR · WEE1 · PIK3CA · AKT1 · MTOR · BRAF · MAP2K1 · MAPK1
Inputs

Two candidate groups, measured single-agent curves and cellular context; synergy requires measured combination data.

Core deliverables

Combination hypotheses, predefined comparison references, single-agent and combination analyses and follow-up priorities.

Methods, scope & deliverable details
Suitable for
Oncology combinations / mechanism screening
Models & analysis
Use node and pathway evidence for selection; compare matched combination data with appropriate Bliss, Loewe, HSA or other references.
Additional data needed
Matched single-agent and combination measurements and experimental context
Scope & limitations
Two high target scores or network complementarity do not prove synergy. Results vary with concentration, time and cellular context.
Validation & acceptance
Predefine synergy criteria, controls and reproducibility; validate with independent combination experiments.
Pricing dimensions
Combination hypothesis × cellular system
Panel targets
PARP1, ATR, WEE1, PIK3CA, AKT1, MTOR, BRAF, MAP2K1, MAPK1
TR-EXP-002
Translation & Experimental Feedback / Combinations & experimental feedback
Project data integration

Experimental Feedback & Next-Round Screening

LearnNext

Use positive and negative results to guide the next round and test screening value within a fixed experimental capacity.

223 existing model entries · project-specific scope
223 model entries; scoped per project
Inputs

Frozen predictions, structures, positive / negative / invalid results, testing capacity and costs.

Core deliverables

Next-batch priorities, exploration / exploitation allocation, performance review, data versions and update recommendations.

Methods, scope & deliverable details
Suitable for
High-throughput screening / CRO platforms
Models & analysis
Combine activity, diversity and validated uncertainty for sample selection. Retraining requires available training data and project authorization.
Additional data needed
Paired experimental results, traceable batches and training data
Scope & limitations
The offline tool does not automatically retrain. Tree disagreement is not automatically a confidence interval; fixed savings cannot be promised.
Validation & acceptance
Compare confirmed hits, precision@k and cost per confirmed hit against random or similarity baselines under a fixed budget.
Pricing dimensions
Experimental rounds × validation scope
Panel targets
See the full inventory below; select targets by disease context, primary target and off-target scope.
RG-IMP-001
Impurity & Regulatory Evidence / Impurity assessment
Additional models required

Complementary Mutagenicity Models & Expert Review

Mutagenicity Evidence

Create a traceable mutagenicity evidence package for identified drug-substance or drug-product impurities to support control discussions.

Specialized endpoints configured separately · project-specific scope
Additional endpoints / specialized evidence
Inputs

Structures and identity, synthetic / degradation origin, literature / Ames evidence, dose and use context.

Core deliverables

Complementary predictions, domain and conflict review, expert reasoning, suggested ICH M7 classification and evidence gaps.

Methods, scope & deliverable details
Suitable for
CMC / API / generics / impurity-reference teams
Models & analysis
Use expert rules and statistical methods for bacterial mutagenicity with existing evidence and expert review; specific implementations are configured separately.
Additional data needed
Expert-rule and statistical mutagenicity models, literature and qualified expert review
Scope & limitations
Additional specialized models are required. The 223 enzyme models and DDR panels cannot replace Ames / mutagenicity assessment. Out-of-domain or conflicting findings cannot default to negative.
Validation & acceptance
Document model versions, training domains, analogues and review rationale; recommend follow-up validation for the specific case.
Pricing dimensions
Impurity count × evidence complexity × review depth
[M7]
RG-IMP-002
Impurity & Regulatory Evidence / Impurity assessment
Additional models required

Nitrosamine & NDSRI Evidence Review

Nitrosamine Review

Organize identity, applicable intake limits and control evidence into an updateable package for NDSRI analytical and control decisions.

Specialized endpoints configured separately · project-specific scope
Additional endpoints / specialized evidence
Inputs

Confirmed impurity structures, API and source, maximum daily dose, duration, process / formulation details and analytical results.

Core deliverables

Current FDA AI rationale, CPCA / read-across applicability review, exposure conversion and analytical / control gaps.

Methods, scope & deliverable details
Suitable for
CMC / generics / formulation and process teams
Models & analysis
Check compound-specific limits against current authoritative sources; assess CPCA, analogue evidence and other support where applicable.
Additional data needed
Specialized nitrosamine assessment, current AI sources and process / analytical evidence
Scope & limitations
This is not a generic enzyme-QSAR output. Ordinary impurity TTC cannot be applied universally. Structural risk does not establish nitrosamine detection in a product.
Validation & acceptance
Record source dates, structural matches, applicable conditions and gaps, together with confirmatory analytical results.
Pricing dimensions
API × potential impurities × evidence review
[NITRO][AI]
RG-IMP-003
Impurity & Regulatory Evidence / Impurity assessment
Project data integration

Parent–Impurity Pharmacological Profiles

Impurity Activity Profile

Identify whether related impurities may retain parent activity or introduce off-target effects to prioritize pharmacological retesting.

223 existing model entries · project-specific scope
223 model entries; scoped per project
Inputs

Parent and impurity structures, confirmed identity, content / exposure estimates and relevant parent targets.

Core deliverables

Profile differences, applicability domains, potential new activity and retest priorities.

Methods, scope & deliverable details
Suitable for
Process changes / impurity profiles / API teams
Models & analysis
Compare structures and predicted profiles using a consistent panel; interpret differences with measured content and exposure.
Additional data needed
Confirmed structures, content and exposure context
Scope & limitations
Pharmacological comparison does not establish mutagenicity, safety qualification or release limits. Relevant M7 and other evidence must be assessed separately.
Validation & acceptance
Confirm the largest relevant predicted differences and examine whether effects matter at the estimated low exposure.
Pricing dimensions
Parent–impurity series × panel scope
Panel targets
See the full inventory below; select targets by disease context, primary target and off-target scope.
RG-EVD-001
Impurity & Regulatory Evidence / Model evidence review
Project data integration

QSAR Fitness-for-Use & Submission Evidence

Model Evidence Dossier

Review models, individual predictions and project conclusions separately to create an evidence structure for scientific and regulatory discussion.

223 existing model entries · project-specific scope
223 model entries; scoped per project
Inputs

Intended use, frozen models, training-source inventory, validation design, predictions and expert records.

Core deliverables

Fitness-for-use conclusions, model cards, applicable QMRF / QPRF content, validation gaps and version records.

Methods, scope & deliverable details
Suitable for
Regulatory / quality / model-vendor review
Models & analysis
Review endpoints, algorithms, domains, robustness / predictivity and mechanistic interpretation. Distinguish model validity from prediction-specific credibility.
Additional data needed
Original training and validation records, intended use and version system
Scope & limitations
Complete documents do not establish regulatory acceptance or FDA approval; assessment depends on use and endpoint. Missing training records will not be represented as existing.
Validation & acceptance
Reconcile each claim with original evidence; identify unverifiable content as a gap and propose a resolution.
Pricing dimensions
Model count × intended use × evidence completeness
Panel targets
See the full inventory below; select targets by disease context, primary target and off-target scope.
[QAF][M7]
03 / ENGAGEMENT PACKAGES

From a screening task to a complete research plan

Choose a starting point based on available data, then expand in stages as experiments return. Scope depends on library size, panel coverage, data integration and validation depth.

ENGAGEMENT / 01

Lead Selectivity & Risk Prioritization

For: You have a hit series and need to choose the next compounds to test.

Deliverables: Prioritize retesting using multi-enzyme profiles, cross-activity and applicability domains; evaluate ranking value through experimental feedback.

DS-SEL-001 · DS-SEL-002 · SF-PHAR-001 · TR-EXP-002
ENGAGEMENT / 02

Repurposing & Mechanism Confirmation

For: You have known drugs or mature compounds and want to assess a new research use.

Deliverables: Deliver disease-context candidates, mechanism hypotheses, matched cellular validation and effect–toxicity windows.

DS-REP-001 · DS-REP-002 · TR-CELL-001 · SF-DEV-001
ENGAGEMENT / 03

Oncology Pathways & Combination Research

For: Compare DDR or growth-signaling candidates in defined genetic contexts.

Deliverables: Link node effects, genetic background and combination experiments with staged validation; these findings do not directly predict clinical efficacy.

PM-ONC-002 · PM-SIG-001 · TR-EXP-001 · TR-CELL-001
ENGAGEMENT / 04

Impurity Pharmacology & Mutagenicity Evidence

For: Drug-substance / drug-product impurities, process changes or dedicated impurity assessments.

Deliverables: Deliver pharmacological differences and mutagenicity evidence separately; add a dedicated NDSRI review for nitrosamine projects.

RG-IMP-003 · RG-IMP-001 · RG-EVD-001
04 / CONNECTING BIOLOGY

Connect longer biological questions, one link at a time

Existing target models are a starting point. Cellular and exposure conclusions require new evidence and calibration; simply chaining models does not establish the relationship.

01 · MOLECULAR

Multi-target activity profiles

Predictions, endpoint definitions, applicability domains and analogue evidence. Existing models provide a starting point.

02 · MECHANISTIC

Pathways & biological context

Add species, expression, direction of action and network relationships to generate hypotheses and identify gaps.

03 · CELLULAR

Bridging matched readouts

Build testable relationships using biochemical, pathway and cellular data linked to the same compounds.

04 · SCENARIO

Exposure–response calibration

Add concentration, time, unbound exposure and mechanistic parameters; validate within a defined scenario.

Target coverage, pathway enrichment and functional pathway change are distinct conclusions. Each added link needs independent evidence; multiple pAffinity scores are not summed into a pathway inhibition percentage.

Pathway methods reference [REACTOME]. These scenarios describe service designs and validation paths, rather than an established general-purpose virtual cell model.

05 / WHAT CHANGES

What do clients gain beyond single-endpoint QSAR?

Predictions are organized into actionable evidence and experimental plans, while retaining the statistical nature and limitations of QSAR.

DimensionCommon single-endpoint QSAR deliverableCombined services in this catalog
Underlying algorithmsStructure → one or more endpoints; methods may be simple or complex.The current baseline still uses molecular fingerprints and random-forest surrogate models. Product names do not imply a new algorithm.
Client decisionActivity or property estimates for an endpoint.Lead selectivity, repurposing opportunities, mechanism confirmation, allocation of follow-up experiments or impurity evidence.
Deliverable structureModel scores, errors and applicability domains.Retain individual target results and add panel rationale, research context, abstention criteria and next experiments.
Integration across modelsMultitask and multi-endpoint models are possible; conventional QSAR can also combine endpoints.The current package is a collection of target models. Cross-target comparisons require calibration of endpoints, units and assay comparability.
Causal interpretationStructure–activity associations alone usually cannot identify causal cellular mechanisms.Matched cellular, expression, perturbation and time data can support mechanism hypotheses or bridging models; without these data, conclusions remain hypotheses.
Value assessmentEndpoint predictivity, robustness and applicability domain.Also evaluate confirmed hits, ranking gains and cost under a fixed experimental budget. Experimental feedback must demonstrate business value.
Regulatory roleSome defined endpoints and uses have established routes, such as mutagenicity assessment under ICH M7.Match specialized evidence to the intended use. Multiple models, AI or a QMRF document do not automatically establish regulatory acceptance.

The difference comes mainly from problem definition, model interfaces, evidence integration and experimental feedback. Baseline predictions remain QSAR; project-level comparisons must demonstrate any advantage over a single-endpoint service.

06 / REGULATORY CONTEXT

Impurities & regulation: evidence matched to endpoint and use

Scope pharmacological activity, mutagenicity and regulatory documentation separately. Selecting appropriate methods and evidence matters more than model count.

Research contextSupported decisionsRequired evidenceLimitationsService / source
Multi-enzyme discovery screeningInternal research decisions, candidate ranking and experiment design.Freeze model versions and verify endpoints and independent predictivity.These results do not establish clinical safety, efficacy or drug approval.RG-EVD-001
[QAF]
DNA-reactive impuritiesSupport mutagenicity assessment where ICH M7 applies.Specialized complementary methods, applicability domains, existing evidence and expert review.Enzyme activity / DDR profiles are not bacterial mutagenicity assessments.RG-IMP-001
[M7]
Nitrosamines / NDSRIsAssess risk and control rationale using compound-specific evidence.Check current acceptable intake (AI) information, applicable evidence and project conditions.Ordinary impurity TTC values are not universally applicable; calculated risk is not analytical detection.RG-IMP-002
[AI]
Parent–impurity pharmacological differencesPrioritize tests for retained activity, cross-activity or newly introduced effects.Confirm structures and actual content / exposure; interpret pharmacology separately from mutagenicity.Cannot independently establish release limits or safety qualification.RG-IMP-003
[Q3A]
Metabolic interactionsSupport DDI data planning and evidence organization during candidate development.Add enzyme, transporter and relevant in vitro / in vivo information according to the M12 context.The current package lacks dedicated metabolic endpoints; inhibition scores do not establish human DDI.SF-DEV-002
[M12]

Identification, control and safety qualification of ordinary impurities also require checking the applicable scope of Q3A(R2) / Q3B(R2) . Non-mutagenicity does not exclude all other toxicity risks. The source catalog lists a regulatory review date of 2026-09-30 and a 2026-09-24 update to the FDA nitrosamine AI page. Recheck the applicable conditions at project assessment. Regulatory documentation supports a defined use; it does not establish FDA model approval or guarantee test waivers.

07 / MODEL COVERAGE

Traceable coverage is the basis of a panel service

Review current assets and practical limitations before deciding which questions are covered and which need extensions.

Existing model assets

223 model entries and 222 distinct gene labels, including some non-enzyme / non-catalytic targets. New structures use 100-tree surrogate models. Precomputed QSAR for 6,220 library compounds covers 218 models. pAffinity is not uniformly equivalent to IC50.

Structural evidence follows actual coverage

Vina data for 12 targets × 6,220 library compounds contains 74,346 valid scores and 294 missing entries. The source PRMT1 / PARG gates failed. This is library lookup, rather than real-time docking of new structures.

Check endpoints before comparing targets

HDAC1 has two model IDs and some source family labels require review. Verify species, constructs, training endpoints and assay conditions per project. Uncalibrated score differences do not define selectivity ratios.

Separate computational consistency from experimental predictivity

Model parameters and docking data in the existing tool have undergone engineering checks. This does not establish external experimental validation for every service use. Source labels validated, moderate and low-confidence are retained as recorded.

View all 223 model entries and service mappings

Source families are displayed as supplied, rather than final functional annotations. Panels are reorganized by research function; original quality labels do not imply regulatory recognition. Full-spectrum services may use all entries as needed.

223 entries

Gene / ChEMBLNameSource familySpecialized panelsSource quality / ρn_trainVina
LRRK2
CHEMBL1075104		Leucine-rich repeat serine/threonine-protein kinase 2KinasesFull spectrum / project-specificvalidated
ρ 0.764		2286Not provided
ERN1
CHEMBL1163101		Serine/threonine-protein kinase/endoribonuclease IRE1KinasesFull spectrum / project-specificvalidated
ρ 0.700		596Not provided
WNT3A
CHEMBL1255137		Protein Wnt-3aKinasesFull spectrum / project-specificvalidated
ρ 0.839		479Not provided
SENP8
CHEMBL1741207		Sentrin-specific protease 8ProteasesPM-MET-002low-confidence
ρ 0.330		628Not provided
SENP7
CHEMBL1741213		Sentrin-specific protease 7ProteasesPM-MET-002low-confidence
ρ 0.277		808Not provided
SENP6
CHEMBL1741215		Sentrin-specific protease 6ProteasesPM-MET-002moderate
ρ 0.381		695Not provided
BUB1
CHEMBL1772932		Mitotic checkpoint serine/threonine-protein kinase BUB1KinasesPM-ONC-001moderate
ρ 0.525		1056Not provided
USP1
CHEMBL1795087		Ubiquitin carboxyl-terminal hydrolase 1UbiquitinationPM-ONC-002
PM-MET-002		validated
ρ 0.614		544Not provided
PRMT5
CHEMBL1795116		Protein arginine N-methyltransferase 5MethyltransferasesPM-EPI-001validated
ρ 0.747		912Not provided
PARG
CHEMBL1795143		Poly(ADP-ribose) glycohydrolasePARP_PARGPM-ONC-002validated
ρ 0.843		628Available · source gate failed
SUV39H2
CHEMBL1795177		Histone-lysine N-methyltransferase SUV39H2MethyltransferasesPM-EPI-001moderate
ρ 0.555		724Not provided
PLG
CHEMBL1801		PlasminogenProteasesSF-PHAR-001validated
ρ 0.701		850Not provided
ACE
CHEMBL1808		Angiotensin-converting enzymeProteasesSF-PHAR-001validated
ρ 0.691		674Not provided
PDE5A
CHEMBL1827		cGMP-specific 3',5'-cyclic phosphodiesterasePDEsFull spectrum / project-specificvalidated
ρ 0.788		2149Available · source gate passed
HDAC3
CHEMBL1829		Histone deacetylase 3HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.694		2509Not provided
HDAC6
CHEMBL1865		Protein deacetylase HDAC6HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.731		6222Not provided
PLAT
CHEMBL1873		Tissue-type plasminogen activatorProteasesSF-PHAR-001validated
ρ 0.800		844Not provided
RAF1
CHEMBL1906		RAF proto-oncogene serine/threonine-protein kinaseKinasesPM-SIG-001validated
ρ 0.887		2435Not provided
ANPEP
CHEMBL1907		Aminopeptidase NProteasesFull spectrum / project-specificvalidated
ρ 0.741		404Not provided
MAP3K12
CHEMBL1908389		Mitogen-activated protein kinase kinase kinase 12KinasesFull spectrum / project-specificvalidated
ρ 0.743		908Not provided
XDH
CHEMBL1929		Xanthine dehydrogenase/oxidaseMetabolicPM-MET-001validated
ρ 0.731		633Not provided
HDAC2
CHEMBL1937		Histone deacetylase 2HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.614		2679Not provided
MME
CHEMBL1944		NeprilysinProteasesFull spectrum / project-specificvalidated
ρ 0.601		700Not provided
TYMS
CHEMBL1952		Thymidylate synthaseMethyltransferasesPM-MET-001validated
ρ 0.609		626Not provided
DHODH
CHEMBL1966		Dihydroorotate dehydrogenase (quinone), mitochondrialMetabolicPM-MET-001validated
ρ 0.723		1844Not provided
IKBKB
CHEMBL1991		Inhibitor of nuclear factor kappa-B kinase subunit betaKinasesPM-SIG-002validated
ρ 0.723		1085Not provided
DNMT1
CHEMBL1993		DNA (cytosine-5)-methyltransferase 1MetabolicPM-EPI-001validated
ρ 0.670		438Not provided
KLKB1
CHEMBL2000		Plasma kallikreinProteasesSF-PHAR-001validated
ρ 0.746		3251Not provided
F9
CHEMBL2016		Coagulation factor IXProteasesSF-PHAR-001validated
ρ 0.792		910Not provided
F2
CHEMBL204		ProthrombinProteasesSF-PHAR-001validated
ρ 0.700		5142Not provided
PRSS1
CHEMBL209		Serine protease 1ProteasesFull spectrum / project-specificvalidated
ρ 0.867		1299Not provided
GLS
CHEMBL2146302		Glutaminase kidney isoform, mitochondrialMetabolicPM-MET-001validated
ρ 0.818		1261Not provided
PIM1
CHEMBL2147		Serine/threonine-protein kinase pim-1KinasesDS-SEL-002validated
ρ 0.883		4896Available · source gate passed
USP7
CHEMBL2157850		Ubiquitin carboxyl-terminal hydrolase 7ProteasesPM-MET-002validated
ρ 0.641		664Not provided
CFD
CHEMBL2176771		Complement factor DProteasesFull spectrum / project-specificvalidated
ρ 0.718		1603Not provided
AURKB
CHEMBL2185		Aurora kinase BKinasesDS-SEL-002
PM-ONC-001
SF-DEV-001		validated
ρ 0.687		2541Not provided
EZH2
CHEMBL2189110		Histone-lysine N-methyltransferase EZH2MethyltransferasesPM-EPI-001validated
ρ 0.861		761Not provided
KRAS
CHEMBL2189121		GTPase KRasKRASPM-SIG-001validated
ρ 0.646		1137Not provided
MAPKAPK2
CHEMBL2208		MAP kinase-activated protein kinase 2KinasesPM-SIG-002validated
ρ 0.712		945Not provided
CTSC
CHEMBL2252		Dipeptidyl peptidase 1ProteasesFull spectrum / project-specificvalidated
ρ 0.699		932Not provided
MAPK8
CHEMBL2276		Mitogen-activated protein kinase 8KinasesFull spectrum / project-specificvalidated
ρ 0.732		1832Not provided
ADAMTS5
CHEMBL2285		A disintegrin and metalloproteinase with thrombospondin motifs 5ProteasesPM-FIB-001validated
ρ 0.790		968Not provided
DYRK1A
CHEMBL2292		Dual specificity tyrosine-phosphorylation-regulated kinase 1AKinasesFull spectrum / project-specificvalidated
ρ 0.597		2101Not provided
KLK1
CHEMBL2319		Kallikrein-1ProteasesFull spectrum / project-specificvalidated
ρ 0.877		621Not provided
SMYD3
CHEMBL2321643		Histone-lysine N-methyltransferase SMYD3MethyltransferasesPM-EPI-001validated
ρ 0.805		1338Not provided
CASP3
CHEMBL2334		Caspase-3ProteasesSF-PHAR-001
SF-DEV-001		validated
ρ 0.809		1856Not provided
SGK1
CHEMBL2343		Serine/threonine-protein kinase Sgk1KinasesFull spectrum / project-specificmoderate
ρ 0.600		667Not provided
RPS6KA3
CHEMBL2345		Ribosomal protein S6 kinase alpha-3KinasesFull spectrum / project-specificvalidated
ρ 0.587		824Not provided
PDE3A
CHEMBL241		cGMP-inhibited 3',5'-cyclic phosphodiesterase 3APDEsSF-PHAR-001validated
ρ 0.668		696Not provided
KDM5A
CHEMBL2424504		Lysine-specific demethylase 5ADemethylasesPM-EPI-001validated
ρ 0.858		590Not provided
AKT2
CHEMBL2431		RAC-beta serine/threonine-protein kinaseKinasesDS-SEL-002
PM-SIG-001		validated
ρ 0.754		1080Not provided
F10
CHEMBL244		Coagulation factor XProteasesSF-PHAR-001validated
ρ 0.775		5634Available · source gate passed
ELANE
CHEMBL248		Neutrophil elastaseProteasesFull spectrum / project-specificvalidated
ρ 0.814		2294Available · source gate passed
CDK6
CHEMBL2508		Cyclin-dependent kinase 6KinasesDS-SEL-002
PM-ONC-001
SF-DEV-001		validated
ρ 0.672		808Not provided
BACE2
CHEMBL2525		Beta-secretase 2ProteasesFull spectrum / project-specificvalidated
ρ 0.774		2118Not provided
CHEK2
CHEMBL2527		Serine/threonine-protein kinase Chk2KinasesPM-ONC-002validated
ρ 0.666		783Not provided
PDPK1
CHEMBL2534		3-phosphoinositide-dependent protein kinase 1KinasesPM-SIG-001validated
ρ 0.802		1163Not provided
PDE4A
CHEMBL254		3',5'-cyclic-AMP phosphodiesterase 4APDEsDS-SEL-002
PM-SIG-002		validated
ρ 0.694		821Not provided
HDAC5
CHEMBL2563		Histone deacetylase 5HDAC_SirtuinsPM-EPI-001validated
ρ 0.679		497Not provided
CTSD
CHEMBL2581		Cathepsin DProteasesSF-PHAR-001validated
ρ 0.919		2873Not provided
NMT1
CHEMBL2593		Glycylpeptide N-tetradecanoyltransferase 1LipidationPM-MET-001validated
ρ 0.704		399Not provided
PRKD3
CHEMBL2595		Serine/threonine-protein kinase D3KinasesFull spectrum / project-specificmoderate
ρ 0.492		467Not provided
PRKCI
CHEMBL2598		Protein kinase C iota typeKinasesFull spectrum / project-specificvalidated
ρ 0.606		607Not provided
MAPK14
CHEMBL260		Mitogen-activated protein kinase 14KinasesPM-SIG-002validated
ρ 0.664		4515Available · source gate passed
GSK3B
CHEMBL262		Glycogen synthase kinase-3 betaKinasesFull spectrum / project-specificvalidated
ρ 0.697		4305Not provided
DUSP3
CHEMBL2635		Dual specificity protein phosphatase 3PTPsFull spectrum / project-specificlow-confidence
ρ 0.360		536Not provided
MAPK10
CHEMBL2637		Mitogen-activated protein kinase 10KinasesFull spectrum / project-specificvalidated
ρ 0.770		1561Not provided
PDE2A
CHEMBL2652		cGMP-dependent 3',5'-cyclic phosphodiesterasePDEsFull spectrum / project-specificvalidated
ρ 0.833		2658Available · source gate passed
CTSK
CHEMBL268		Cathepsin KProteasesPM-FIB-001validated
ρ 0.780		2072Not provided
LNPEP
CHEMBL2693		Leucyl-cystinyl aminopeptidaseProteasesFull spectrum / project-specificvalidated
ρ 0.850		435Not provided
TGM2
CHEMBL2730		Protein-glutamine gamma-glutamyltransferaseProteasesFull spectrum / project-specificvalidated
ρ 0.687		515Not provided
PDE4B
CHEMBL275		3',5'-cyclic-AMP phosphodiesterase 4BPDEsDS-SEL-002
PM-SIG-002
TR-CELL-002		validated
ρ 0.775		2106Not provided
CSNK1A1
CHEMBL2793		Casein kinase I isoform alphaKinasesFull spectrum / project-specificmoderate
ρ 0.431		416Not provided
MMP13
CHEMBL280		Collagenase 3ProteasesPM-FIB-001validated
ρ 0.744		2730Not provided
F11
CHEMBL2820		Coagulation factor XIProteasesSF-PHAR-001validated
ρ 0.713		2608Not provided
CSNK1D
CHEMBL2828		Casein kinase I isoform deltaKinasesFull spectrum / project-specificvalidated
ρ 0.876		1397Not provided
MMP3
CHEMBL283		Stromelysin-1ProteasesPM-FIB-001validated
ρ 0.743		1857Not provided
DPP4
CHEMBL284		Dipeptidyl peptidase 4ProteasesFull spectrum / project-specificvalidated
ρ 0.712		4286Not provided
MTOR
CHEMBL2842		Serine/threonine-protein kinase mTORKinasesPM-SIG-001
SF-DEV-001
TR-CELL-001
TR-CELL-002
TR-EXP-001		validated
ρ 0.812		4750Not provided
GSK3A
CHEMBL2850		Glycogen synthase kinase-3 alphaKinasesFull spectrum / project-specificmoderate
ρ 0.567		1043Not provided
REN
CHEMBL286		ReninProteasesSF-PHAR-001validated
ρ 0.697		1754Not provided
PDE4D
CHEMBL288		3',5'-cyclic-AMP phosphodiesterase 4DPDEsDS-SEL-002
PM-SIG-002		validated
ρ 0.779		1544Not provided
PDE3B
CHEMBL290		cGMP-inhibited 3',5'-cyclic phosphodiesterase 3BPDEsSF-PHAR-001validated
ρ 0.675		449Not provided
CTSS
CHEMBL2954		Cathepsin SProteasesFull spectrum / project-specificvalidated
ρ 0.769		2256Not provided
ROCK2
CHEMBL2973		Rho-associated protein kinase 2KinasesPM-FIB-001validated
ρ 0.581		5131Not provided
PRKCA
CHEMBL299		Protein kinase C alpha typeKinasesFull spectrum / project-specificvalidated
ρ 0.745		1070Not provided
PRKCD
CHEMBL2996		Protein kinase C delta typeKinasesFull spectrum / project-specificvalidated
ρ 0.588		850Not provided
CDK2
CHEMBL301		Cyclin-dependent kinase 2KinasesDS-SEL-002
PM-ONC-001
SF-DEV-001		validated
ρ 0.677		2637Not provided
PDE7A
CHEMBL3012		High affinity 3',5'-cyclic-AMP phosphodiesterase 7APDEsFull spectrum / project-specificvalidated
ρ 0.784		699Not provided
PLK1
CHEMBL3024		Serine/threonine-protein kinase PLK1KinasesPM-ONC-001validated
ρ 0.834		1324Not provided
PRKCB
CHEMBL3045		Protein kinase C beta typeKinasesFull spectrum / project-specificmoderate
ρ 0.586		685Not provided
CDK7
CHEMBL3055		Cyclin-dependent kinase 7KinasesDS-SEL-002
PM-ONC-001		validated
ρ 0.595		566Not provided
CDK1
CHEMBL308		Cyclin-dependent kinase 1KinasesDS-SEL-002
PM-ONC-001
SF-DEV-001		validated
ρ 0.664		1543Not provided
PARP1
CHEMBL3105		Poly [ADP-ribose] polymerase 1PARP_PARGPM-ONC-002
TR-CELL-001
TR-CELL-002
TR-EXP-001		validated
ρ 0.801		4319Available · source gate passed
NSD2
CHEMBL3108645		Histone-lysine N-methyltransferase NSD2MethyltransferasesPM-EPI-001validated
ρ 0.624		520Not provided
CDK9
CHEMBL3116		Cyclin-dependent kinase 9KinasesDS-SEL-002
PM-ONC-001		moderate
ρ 0.518		1675Not provided
PRKDC
CHEMBL3142		DNA-dependent protein kinase catalytic subunitDNA_Replication_RepairPM-ONC-002validated
ρ 0.843		1342Not provided
HDAC8
CHEMBL3192		Histone deacetylase 8HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.599		2939Not provided
PREP
CHEMBL3202		Prolyl endopeptidaseProteasesFull spectrum / project-specificvalidated
ρ 0.740		443Not provided
MMP9
CHEMBL321		Matrix metalloproteinase-9ProteasesPM-FIB-001validated
ρ 0.727		2616Not provided
ROCK1
CHEMBL3231		Rho-associated protein kinase 1KinasesPM-FIB-001validated
ρ 0.662		2698Not provided
HDAC1
CHEMBL325		Histone deacetylase 1HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.715		7942Not provided
PIK3CG
CHEMBL3267		Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformKinasesPM-SIG-001validated
ρ 0.735		3830Not provided
PLAU
CHEMBL3286		Urokinase-type plasminogen activatorProteasesSF-PHAR-001validated
ρ 0.740		1087Not provided
CDK4
CHEMBL331		Cyclin-dependent kinase 4KinasesDS-SEL-002
PM-ONC-001
SF-DEV-001		validated
ρ 0.772		1389Not provided
HDAC11
CHEMBL3310		Histone deacetylase 11HDAC_SirtuinsPM-EPI-001moderate
ρ 0.536		484Not provided
MAT2A
CHEMBL3313835		S-adenosylmethionine synthase isoform type-2MetabolicPM-MET-001validated
ρ 0.709		423Not provided
MMP1
CHEMBL332		Interstitial collagenaseProteasesPM-FIB-001validated
ρ 0.752		2537Not provided
MMP2
CHEMBL333		72 kDa type IV collagenaseProteasesPM-FIB-001validated
ρ 0.733		3863Not provided
PTPN1
CHEMBL335		Tyrosine-protein phosphatase non-receptor type 1PTPsFull spectrum / project-specificvalidated
ρ 0.562		3287Not provided
ACACA
CHEMBL3351		Acetyl-CoA carboxylase 1MetabolicPM-MET-001validated
ρ 0.826		537Not provided
IRAK1
CHEMBL3357		Interleukin-1 receptor-associated kinase 1KinasesPM-SIG-002moderate
ρ 0.460		621Not provided
PDE1A
CHEMBL3421		Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1APDEsFull spectrum / project-specificvalidated
ρ 0.819		648Not provided
CASP7
CHEMBL3468		Caspase-7ProteasesSF-PHAR-001
SF-DEV-001		validated
ρ 0.703		437Not provided
CHUK
CHEMBL3476		Inhibitor of nuclear factor kappa-B kinase subunit alphaKinasesPM-SIG-002validated
ρ 0.611		433Not provided
HDAC4
CHEMBL3524		Histone deacetylase 4HDAC_SirtuinsPM-EPI-001validated
ρ 0.695		1168Not provided
IKBKE
CHEMBL3529		Inhibitor of nuclear factor kappa-B kinase subunit epsilonKinasesFull spectrum / project-specificvalidated
ρ 0.716		451Not provided
PDE9A
CHEMBL3535		High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9APDEsFull spectrum / project-specificmoderate
ρ 0.521		774Not provided
MAP2K1
CHEMBL3587		Dual specificity mitogen-activated protein kinase kinase 1KinasesPM-SIG-001
TR-CELL-001
TR-CELL-002
TR-EXP-001		validated
ρ 0.669		952Not provided
CSNK2A1
CHEMBL3629		Casein kinase II subunit alphaKinasesFull spectrum / project-specificvalidated
ρ 0.652		856Not provided
MALT1
CHEMBL3632452		Mucosa-associated lymphoid tissue lymphoma translocation protein 1ProteasesPM-SIG-002validated
ρ 0.794		1033Not provided
ADAM17
CHEMBL3706		Disintegrin and metalloproteinase domain-containing protein 17ProteasesPM-FIB-001validated
ρ 0.770		1703Not provided
NOTUM
CHEMBL3714531		Palmitoleoyl-protein carboxylesterase NOTUMKinasesFull spectrum / project-specificmoderate
ρ 0.547		409Not provided
KDM5B
CHEMBL3774295		Lysine-specific demethylase 5BDemethylasesPM-EPI-001validated
ρ 0.764		618Not provided
KAT6A
CHEMBL3774298		Histone acetyltransferase KAT6AAcetyltransferasesPM-EPI-001validated
ρ 0.824		597Not provided
IRAK4
CHEMBL3778		Interleukin-1 receptor-associated kinase 4KinasesPM-SIG-002validated
ρ 0.801		6967Not provided
KDM2B
CHEMBL3779760		Lysine-specific demethylase 2BDemethylasesPM-EPI-001validated
ρ 0.794		448Not provided
PLK4
CHEMBL3788		Serine/threonine-protein kinase PLK4KinasesFull spectrum / project-specificvalidated
ρ 0.654		666Not provided
ATM
CHEMBL3797		Serine-protein kinase ATMDNA_Replication_RepairPM-ONC-002validated
ρ 0.801		603Not provided
PTPN2
CHEMBL3807		Tyrosine-protein phosphatase non-receptor type 2PTPsFull spectrum / project-specificvalidated
ρ 0.740		758Not provided
AAK1
CHEMBL3830		AP2-associated protein kinase 1KinasesFull spectrum / project-specificvalidated
ρ 0.650		925Not provided
LIMK1
CHEMBL3836		LIM domain kinase 1KinasesFull spectrum / project-specificmoderate
ρ 0.550		666Not provided
CTSL
CHEMBL3837		Procathepsin LProteasesSF-PHAR-001validated
ρ 0.713		1910Not provided
PTPN11
CHEMBL3864		Tyrosine-protein phosphatase non-receptor type 11PTPsPM-SIG-001validated
ρ 0.859		2114Not provided
MMP14
CHEMBL3869		Matrix metalloproteinase-14ProteasesPM-FIB-001validated
ρ 0.624		772Not provided
HSP90AA1
CHEMBL3880		Heat shock protein HSP 90-alphaHSPsPM-MET-002validated
ρ 0.744		1277Not provided
CAPN1
CHEMBL3891		Calpain-1 catalytic subunitProteasesFull spectrum / project-specificvalidated
ρ 0.714		587Not provided
PRKCQ
CHEMBL3920		Protein kinase C theta typeKinasesFull spectrum / project-specificvalidated
ρ 0.726		1010Not provided
METAP2
CHEMBL3922		Methionine aminopeptidase 2ProteasesFull spectrum / project-specificvalidated
ρ 0.747		951Not provided
DPP7
CHEMBL3976		Dipeptidyl peptidase 2ProteasesFull spectrum / project-specificvalidated
ρ 0.700		1055Not provided
TTK
CHEMBL3983		Dual specificity protein kinase TTKKinasesPM-ONC-001validated
ρ 0.695		1212Not provided
PIK3CA
CHEMBL4005		Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformKinasesPM-SIG-001
TR-CELL-001
TR-CELL-002
TR-EXP-001		validated
ρ 0.772		7397Available · source gate passed
CDK5
CHEMBL4036		Cyclin-dependent kinase 5KinasesFull spectrum / project-specificmoderate
ρ 0.502		682Not provided
MAPK1
CHEMBL4040		Mitogen-activated protein kinase 1KinasesPM-SIG-001
TR-CELL-001
TR-CELL-002
TR-EXP-001		validated
ρ 0.723		4099Not provided
CMA1
CHEMBL4068		ChymaseProteasesFull spectrum / project-specificvalidated
ρ 0.635		651Not provided
CTSB
CHEMBL4072		Cathepsin BProteasesSF-PHAR-001validated
ρ 0.675		1281Not provided
MMP7
CHEMBL4073		MatrilysinProteasesPM-FIB-001validated
ρ 0.648		513Not provided
PRKACA
CHEMBL4101		cAMP-dependent protein kinase catalytic subunit alphaKinasesFull spectrum / project-specificmoderate
ρ 0.506		491Not provided
FASN
CHEMBL4158		Fatty acid synthaseMetabolicPM-MET-001validated
ρ 0.759		1120Not provided
MAPK9
CHEMBL4179		Mitogen-activated protein kinase 9KinasesFull spectrum / project-specificvalidated
ρ 0.640		1088Not provided
XIAP
CHEMBL4198		E3 ubiquitin-protein ligase XIAPKinasesPM-MET-002validated
ρ 0.751		1250Not provided
CLK4
CHEMBL4203		Dual specificity protein kinase CLK4KinasesFull spectrum / project-specificvalidated
ρ 0.685		1282Not provided
MKNK2
CHEMBL4204		MAP kinase-interacting serine/threonine-protein kinase 2KinasesFull spectrum / project-specificvalidated
ρ 0.860		1666Available · source gate passed
CLK1
CHEMBL4224		Dual specificity protein kinase CLK1KinasesFull spectrum / project-specificmoderate
ρ 0.549		758Not provided
CLK2
CHEMBL4225		Dual specificity protein kinase CLK2KinasesFull spectrum / project-specificvalidated
ρ 0.603		972Not provided
TGFBR2
CHEMBL4267		TGF-beta receptor type-2KinasesPM-FIB-001moderate
ρ 0.492		403Not provided
AKT1
CHEMBL4282		RAC-alpha serine/threonine-protein kinaseKinasesDS-SEL-002
PM-SIG-001
SF-DEV-001
TR-CELL-001
TR-CELL-002
TR-EXP-001		validated
ρ 0.756		3414Not provided
HSP90AB1
CHEMBL4303		Heat shock protein HSP 90-betaHSPsPM-MET-002validated
ρ 0.727		545Not provided
DYRK2
CHEMBL4376		Dual specificity tyrosine-phosphorylation-regulated kinase 2KinasesFull spectrum / project-specificmoderate
ρ 0.493		548Not provided
MMP12
CHEMBL4393		Macrophage metalloelastaseProteasesPM-FIB-001validated
ρ 0.703		646Not provided
PDE10A
CHEMBL4409		cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10APDEsFull spectrum / project-specificvalidated
ρ 0.719		5488Not provided
PDE1B
CHEMBL4425		Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1BPDEsFull spectrum / project-specificvalidated
ρ 0.874		853Not provided
TGFBR1
CHEMBL4439		TGF-beta receptor type-1KinasesPM-FIB-001validated
ρ 0.660		2400Not provided
SIRT2
CHEMBL4462		NAD-dependent protein deacetylase sirtuin-2HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.614		852Not provided
PAK4
CHEMBL4482		Serine/threonine-protein kinase PAK 4KinasesFull spectrum / project-specificmoderate
ρ 0.504		576Not provided
RPS6KB1
CHEMBL4501		Ribosomal protein S6 kinase beta-1KinasesPM-SIG-001moderate
ρ 0.548		520Not provided
SIRT1
CHEMBL4506		NAD-dependent protein deacetylase sirtuin-1HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.605		599Not provided
PIM2
CHEMBL4523		Serine/threonine-protein kinase pim-2KinasesDS-SEL-002validated
ρ 0.767		2834Not provided
USP19
CHEMBL4523156		Ubiquitin carboxyl-terminal hydrolase 19UbiquitinationPM-MET-002moderate
ρ 0.596		457Not provided
USP30
CHEMBL4523357		Ubiquitin carboxyl-terminal hydrolase 30UbiquitinationPM-MET-002moderate
ρ 0.582		977Not provided
TNIK
CHEMBL4527		TRAF2 and NCK-interacting protein kinaseKinasesFull spectrum / project-specificvalidated
ρ 0.652		446Not provided
DYRK3
CHEMBL4575		Dual specificity tyrosine-phosphorylation-regulated kinase 3KinasesFull spectrum / project-specificlow-confidence
ρ 0.291		570Not provided
MELK
CHEMBL4578		Maternal embryonic leucine zipper kinaseKinasesFull spectrum / project-specificvalidated
ρ 0.797		1022Not provided
MMP8
CHEMBL4588		Neutrophil collagenaseProteasesPM-FIB-001validated
ρ 0.673		1212Not provided
TNK2
CHEMBL4599		Activated CDC42 kinase 1KinasesFull spectrum / project-specificvalidated
ρ 0.779		742Not provided
PAK1
CHEMBL4600		Serine/threonine-protein kinase PAK 1KinasesFull spectrum / project-specificvalidated
ρ 0.768		414Not provided
LTA4H
CHEMBL4618		Leukotriene A-4 hydrolaseProteasesFull spectrum / project-specificvalidated
ρ 0.897		1040Not provided
PDE1C
CHEMBL4619		Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1CPDEsFull spectrum / project-specificvalidated
ρ 0.716		718Not provided
CHEK1
CHEMBL4630		Serine/threonine-protein kinase Chk1DNA_Replication_RepairPM-ONC-001
PM-ONC-002		validated
ρ 0.766		2734Not provided
DPP8
CHEMBL4657		Dipeptidyl peptidase 8ProteasesSF-PHAR-001validated
ρ 0.736		1063Not provided
PSMB5
CHEMBL4662		Proteasome Macropain subunit MB1ProteasesPM-MET-002
SF-PHAR-001
SF-DEV-001		validated
ρ 0.666		638Not provided
STK3
CHEMBL4708		Serine/threonine-protein kinase 3KinasesFull spectrum / project-specificmoderate
ρ 0.441		438Not provided
MKNK1
CHEMBL4718		MAP kinase-interacting serine/threonine-protein kinase 1KinasesFull spectrum / project-specificvalidated
ρ 0.822		1303Not provided
AURKA
CHEMBL4722		Aurora kinase AKinasesDS-SEL-002
PM-ONC-001
SF-DEV-001		validated
ρ 0.737		3265Not provided
METTL3
CHEMBL4739695		N6-adenosine-methyltransferase catalytic subunitMethyltransferasesPM-EPI-001moderate
ρ 0.539		758Not provided
DPP9
CHEMBL4793		Dipeptidyl peptidase 9ProteasesSF-PHAR-001validated
ρ 0.760		696Not provided
CASP1
CHEMBL4801		Caspase-1ProteasesPM-SIG-002validated
ρ 0.770		736Not provided
AKT3
CHEMBL4816		RAC-gamma serine/threonine-protein kinaseKinasesDS-SEL-002
PM-SIG-001		validated
ρ 0.762		401Not provided
BACE1
CHEMBL4822		Beta-secretase 1ProteasesFull spectrum / project-specificvalidated
ρ 0.769		7421Not provided
ACACB
CHEMBL4829		Acetyl-CoA carboxylase 2MetabolicPM-MET-001validated
ρ 0.706		3992Not provided
LDHA
CHEMBL4835		L-lactate dehydrogenase A chainMetabolicPM-MET-001validated
ρ 0.708		457Available · source gate passed
MAP4K5
CHEMBL4852		Mitogen-activated protein kinase kinase kinase kinase 5KinasesFull spectrum / project-specificmoderate
ρ 0.508		400Not provided
PRKD2
CHEMBL4900		Serine/threonine-protein kinase D2KinasesFull spectrum / project-specificmoderate
ρ 0.504		422Not provided
CSNK1E
CHEMBL4937		Casein kinase I isoform epsilonKinasesFull spectrum / project-specificvalidated
ρ 0.832		1089Not provided
RIPK2
CHEMBL5014		Receptor-interacting serine/threonine-protein kinase 2KinasesPM-SIG-002validated
ρ 0.691		576Not provided
MDM2
CHEMBL5023		E3 ubiquitin-protein ligase Mdm2UbiquitinationPM-MET-002validated
ρ 0.776		4072Not provided
ATR
CHEMBL5024		Serine/threonine-protein kinase ATRDNA_Replication_RepairPM-ONC-002
TR-CELL-001
TR-EXP-001		validated
ρ 0.743		1927Not provided
HDAC1
CHEMBL5103		Histone deacetylase 1HDAC_SirtuinsDS-SEL-002
PM-EPI-001		validated
ρ 0.646		437Not provided
BRAF
CHEMBL5145		Serine/threonine-protein kinase B-rafKinasesPM-SIG-001
TR-EXP-001		validated
ρ 0.812		3608Not provided
TAOK1
CHEMBL5261		Serine/threonine-protein kinase TAO1KinasesFull spectrum / project-specificmoderate
ρ 0.542		433Not provided
MAP3K5
CHEMBL5285		Mitogen-activated protein kinase kinase kinase 5KinasesFull spectrum / project-specificvalidated
ρ 0.795		1205Not provided
MAP4K2
CHEMBL5330		Mitogen-activated protein kinase kinase kinase kinase 2KinasesFull spectrum / project-specificmoderate
ρ 0.537		530Not provided
EIF2AK4
CHEMBL5358		eIF-2-alpha kinase GCN2KinasesFull spectrum / project-specificlow-confidence
ρ 0.401		444Not provided
PARP2
CHEMBL5366		Poly [ADP-ribose] polymerase 2PARP_PARGPM-ONC-002validated
ρ 0.770		749Not provided
PIM3
CHEMBL5407		Serine/threonine-protein kinase pim-3KinasesDS-SEL-002validated
ρ 0.796		1649Not provided
TBK1
CHEMBL5408		Serine/threonine-protein kinase TBK1KinasesPM-SIG-002validated
ρ 0.768		1679Not provided
CDC7
CHEMBL5443		Cell division cycle 7-related protein kinaseKinasesPM-ONC-001validated
ρ 0.642		618Not provided
BIRC2
CHEMBL5462		Baculoviral IAP repeat-containing protein 2UbiquitinationPM-MET-002validated
ρ 0.835		492Not provided
RIPK1
CHEMBL5464		Receptor-interacting serine/threonine-protein kinase 1KinasesPM-SIG-002validated
ρ 0.863		3819Not provided
WEE1
CHEMBL5491		Wee1-like protein kinaseDNA_Replication_RepairPM-ONC-001
PM-ONC-002
TR-CELL-001
TR-EXP-001		validated
ρ 0.767		1061Not provided
PRMT1
CHEMBL5524		Protein arginine N-methyltransferase 1MethyltransferasesPM-EPI-001validated
ρ 0.786		411Available · source gate failed
DYRK1B
CHEMBL5543		Dual specificity tyrosine-phosphorylation-regulated kinase 1BKinasesFull spectrum / project-specificmoderate
ρ 0.579		955Not provided
SCD
CHEMBL5555		Stearoyl-CoA desaturaseMetabolicPM-MET-001validated
ρ 0.632		748Not provided
CDK8
CHEMBL5719		Cyclin-dependent kinase 8KinasesDS-SEL-002validated
ρ 0.631		575Not provided
MAP4K1
CHEMBL5749		Mitogen-activated protein kinase kinase kinase kinase 1KinasesFull spectrum / project-specificvalidated
ρ 0.860		2498Not provided
MAP3K14
CHEMBL5888		Mitogen-activated protein kinase kinase kinase 14KinasesFull spectrum / project-specificvalidated
ρ 0.671		1265Not provided
ACVR1
CHEMBL5903		Activin receptor type-1KinasesFull spectrum / project-specificvalidated
ρ 0.708		1052Not provided
CTSA
CHEMBL6115		Lysosomal protective proteinProteasesFull spectrum / project-specificmoderate
ρ 0.505		782Not provided
KDM1A
CHEMBL6136		Lysine-specific histone demethylase 1ADemethylasesPM-EPI-001validated
ρ 0.834		3832Not provided
TNKS2
CHEMBL6154		Poly [ADP-ribose] polymerase tankyrase-2PARP_PARGFull spectrum / project-specificvalidated
ρ 0.701		853Not provided
TNKS
CHEMBL6164		Poly [ADP-ribose] polymerase tankyrase-1KinasesFull spectrum / project-specificvalidated
ρ 0.683		1048Not provided
MAP4K4
CHEMBL6166		Mitogen-activated protein kinase kinase kinase kinase 4KinasesFull spectrum / project-specificmoderate
ρ 0.496		1181Not provided
KDM4C
CHEMBL6175		Lysine-specific demethylase 4CDemethylasesPM-EPI-001moderate
ρ 0.443		959Not provided
08 / PROJECT INQUIRY

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08 / SOURCES & SCOPE

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Official links provide technical and regulatory context. Listed regulatory uses do not imply approval of this service or its models.

Existing enzyme QSAR / docking package · 2026-09-29

The source catalog reconciles the model inventory and metadata in the delivered tool. Panel names and combinations are service designs; this update does not add model training, compound predictions or experimental validation.

Visual reference · anti_infective_catalog_zh(1).html

The three-level structure and cards follow the reference. Other endpoints described there are not assumed to be included in the current enzyme model package.

[Q3A] FDA / ICH Q3A(R2) · Drug substance impurities

Identification, reporting, control and safety qualification within the guideline scope; pharmacological QSAR may provide supplementary evidence.

[Q3B] FDA / ICH Q3B(R2) · Drug product degradation impurities

Degradation impurities in new drug products within the guideline scope. Non-mutagenicity alone does not establish overall safety.

[M7] FDA / ICH M7(R2) · Mutagenic impurities

2023 version; complementary QSAR methods, expert review and impurity-specific risk assessment.

[NITRO] FDA · Control of Nitrosamine Impurities in Human Drugs

2024 revised guidance; specialized nitrosamine and NDSRI assessment.

[AI] FDA · CDER Nitrosamine Impurity Acceptable Intake Limits

The source catalog cites a 2026-09-24 update. Use compound-specific information and treatment conditions applicable at the time of assessment.

[QAF] OECD · (Q)SAR Assessment Framework / QMRF / QPRF

Assess models, individual predictions and combined predictions separately. Report formats do not establish approval.

[M12] FDA / ICH M12 · Drug Interaction Studies

2024 guidance; evaluation of enzyme- and transporter-related pharmacokinetic interactions.

[REACTOME] Reactome · Analysis Tools

Pathway mapping, enrichment and topology methods cannot independently establish drug-induced pathway function changes.

Research service catalog · 2026-09-30 · Final scope and acceptance criteria follow the agreed project plan.

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