AI for Pharmaceutical Solid Form Development
Select a solid form with a defensible balance of stability, solubility, manufacturability, and formulation compatibility. CD ComputaBio combines molecular modeling, solid-state informatics, experimental evidence, and risk-based decision design to guide polymorph, salt, cocrystal, amorphous, and crystallization programs.
The lowest-energy crystal is not always the best drug-product form
A development form must survive storage and processing while meeting dissolution, bioavailability, manufacturability, and intellectual- property objectives. These requirements may favor different regions of the solid-state landscape.
We structure the program around the decision that must be made, the evidence needed to support it, and the risks that remain after selection.
What solid forms are accessible?
Polymorphs, hydrates, solvates, salts, cocrystals, amorphous phases, and mixtures.
Which form meets the product target?
Solubility, dissolution, stability, hygroscopicity, particle behavior, and processing constraints.
Where can the form change?
Crystallization, drying, milling, granulation, storage, formulation, and dissolution conditions.
What evidence supports selection?
Structural, thermal, sorption, solubility, transformation, and process-relevant measurements.
Six development services from form discovery to process control
Each route addresses a distinct pharmaceutical development question and can be used independently or as part of a staged solid-form development program.
Polymorph Screening
Explore polymorphs, hydrates, solvates, desolvated forms, and amorphous phases across solvent, temperature, supersaturation, cooling, evaporation, and stress conditions.
View service →- Form diversity and phase identification
- Relative stability and transformation relationships
- Late-appearing polymorph risk
Salt Form Selection
Prioritize counterions and salt-form conditions according to ionization, lattice formation, solubility, stability, hygroscopicity, and downstream manufacturability.
View service →- pKa and ionization relationships
- Counterion compatibility and salt propensity
- Solubility, moisture, and conversion risk
Cocrystal Design
Identify coformers and interaction motifs that may alter dissolution, mechanical behavior, stability, or developability without requiring API ionization.
View service →- Hydrogen-bond and synthon analysis
- Coformer ranking and interaction complementarity
- Stoichiometry and dissociation considerations
Amorphous Solid Dispersion
Evaluate polymer selection, drug–polymer interactions, miscibility, loading, glass-transition behavior, moisture sensitivity, and recrystallization risk.
View service →- API–polymer compatibility
- Miscibility and phase-separation risk
- Recrystallization and storage sensitivity
API–Excipient Compatibility
Assess molecular interactions, moisture-mediated changes, acid–base effects, reactive liabilities, adsorption, and solid-state conversion risks in candidate formulations.
View service →- Interaction and reactivity flags
- Moisture and microenvironmental risks
- Excipient shortlist and test priorities
Crystallization Process Development
Connect solvent, supersaturation, nucleation, growth, seeding, temperature, antisolvent, and drying choices with form purity and particle attributes.
View service →- Solvent and supersaturation strategy
- Nucleation and transformation windows
- Scale-up-sensitive process parameters
Advance a solid form only when the next risk is understood
The program moves from landscape definition to product and process readiness through explicit decision gates rather than a single ranking score.
Confirm form diversity
Map plausible polymorphs, hydrates, solvates, salts, cocrystals, and amorphous states relevant to the API.
Choose viable candidates
Compare stability, solubility, dissolution, hygroscopicity, mechanical behavior, and isolation feasibility.
Challenge the selected form
Evaluate temperature, humidity, solvent, pressure, milling, excipients, and aqueous exposure.
Define the control strategy
Establish form-specific attributes, process windows, analytical distinctions, and monitoring priorities.
Translate solid-state measurements into development decisions
Individual analytical results rarely select a form on their own. We interpret complementary measurements together and relate them to the product, process, and storage questions they can actually answer.
Enter the program at the stage where uncertainty is highest
The study can begin before material is available, during experimental screening, or after a form or process problem has emerged.
API structure available
Use molecular properties and known chemistry to plan the initial solid-form search.
- Ionization and interaction analysis
- Forming-partner or polymer prioritization
- Screening-space design
Screening data available
Integrate solid-state results and compare candidates against the development target.
- Form classification and relationship mapping
- Candidate ranking with uncertainty
- Targeted gap-filling experiments
Conversion or process failure
Work backward from an unexpected phase, unstable batch, or inconsistent crystallization outcome.
- Root-cause hypothesis generation
- Transformation-risk assessment
- Corrective process or formulation plan
Deliverables organized around selection, risk, and control
The final package is designed to help scientific teams defend the selected development route and plan the next experimental or process milestone.
Solid-Form Dossier
Project-specific evidence, recommendations, assumptions, and remaining risks in one development-focused package.
Plausible and observed forms, relationships, and relevant transformation pathways.
Stability, performance, processing, and formulation trade-offs across shortlisted forms.
Conversion triggers, moisture and thermal risks, evidence gaps, and confidence limits.
Recommended experiments, analytical controls, process variables, and decision criteria.
Planning a pharmaceutical solid-form project
Can the project start before a physical API sample is available?
Yes. A structure-led phase can evaluate ionization, intermolecular interaction potential, likely solid-form risks, coformer or counterion options, and an initial experimental screening design. Predictions should then be updated as physical material and analytical data become available.
How is polymorph screening different from crystal structure prediction?
Crystal structure prediction explores plausible lattice arrangements computationally. Polymorph screening is broader and includes experimental generation, isolation, characterization, and comparison of forms. Computational prediction can guide a screen but does not replace experimental confirmation.
When should salt or cocrystal screening be considered?
Salt screening is most relevant when the API contains suitable ionizable groups. Cocrystals may be considered when nonionic intermolecular interactions can be used to modify performance or when salt formation is unsuitable. The choice should reflect the target product profile and development risks.
Can amorphous solid dispersion be assessed alongside crystalline forms?
Yes. Crystalline and amorphous strategies can be compared against common criteria such as dissolution advantage, physical stability, moisture sensitivity, drug loading, processing constraints, and formulation complexity.
Can proprietary XRPD, DSC, solubility, and crystallization data be incorporated?
Yes. Client-generated analytical and process data can be organized, compared, and incorporated into project-specific form selection, transformation-risk, and crystallization-development analyses under the agreed confidentiality framework.
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