Ligand-based Virtual Screening (LBVS)

Ligand-based Virtual Screening (LBVS), also known as ligand similarity searching, involves computational strategies to identify molecules that are predicted to bind to drug targets. LBVS is utilized to identify and predict potential drugs that are most likely to bind specifically and efficiently to biologically integral molecules. This service is instrumental in the facilitation of faster, more efficient drug discovery and development processes. LBVS recognizes potential ligand molecules with the same behaviors or properties from numerous databases and focuses on the most prospective ones, ensuring value in R&D. CD ComputaBio's LBVS service stands out due to its range of potential applications, deep-rooted experience, and innovative approaches. We apply advanced algorithms and machine learning techniques to maximize the efficiency and accuracy of identifying promising drug candidates.

Our Service

At CD ComputaBio, we provide an array of LBVS services that ensure high accuracy and efficiency in the drug discovery process.

Ligand Similarity Search

Ligand Similarity Search

Using our advanced computational models, we help clients find ligands with similar structural and functional properties that could serve as efficient substitutes with enhanced functionalities.

Pharmacophore Modeling

Pharmacophore Modeling

Our team designs and constructs pharmacophore models that represent molecular features critical to molecular recognition, enabling the identification of prospective therapeutic agents.

QSAR and 3D-QSAR

QSAR and 3D-QSAR

These serve as predictive models of biological activity, helping researchers understand how changes in chemical structure can impact the behavior of a designed drug.

Molecular Docking

Molecular Docking

Our expertise extends to molecular docking processes where we predict the correct binding orientation of small molecules to their protein targets to form stable complexes.

Database Construction

Database Construction

We provide robust database construction services that support the efficient operation of LBVS.

Molecule Design

Molecule Design

Our team also specializes in the custom design of molecules based on the strategic interpretation of research data.

Algorithms in LBVS

Fragment-based Screening

Fragment-based Screening

By employing fragment-based screening approaches, we efficiently explore fragment libraries and scaffold-hopping strategies to identify novel chemical fragments that can be assembled into potent lead compounds.

Integration of Experimental Data

Integration of Experimental Data

We integrate experimental data, structural information, and drug-target interactions to enhance the predictive power of our algorithm and validate the identified hits through comparative analysis with experimental results.

Ensemble Docking Strategies

Ensemble Docking Strategies

Our algorithm employs ensemble docking strategies that leverage multiple docking algorithms and scoring functions to explore the conformational space of ligands and improve the reliability of virtual screening results.

Sample Requirements

To serve you better with our LBVS services, we ask our clients for the following sample requirements:

  • Detailed information on known active molecules (ligands).
  • The nature and specifics of the intended application of the drug.
  • Information about the target disease or condition.
  • Previous research data, if available.

Result Analysis of Our Service

Binding Analysis

Binding Analysis

PCA Analysis

PCA Analysis

Secondary Structure Analysis

Secondary Structure Analysis

Results Delivery

At CD ComputaBio, we take pride in the prompt delivery of tailored screening results. Our results include detailed information on all screened molecules, which typically cover:

  • The raw data and processed screening results
  • Assessment and validation reports of the screening process
  • Pharmacophoric models
  • Quantitative structure-activity relationship (QSAR) models
  • List of potential leads with predicted bioactivity

All the results will be rigorously scrutinized and verified by our expert team to ensure the accuracy and usefulness of your research before delivery.

Our Advantages

Continuous Optimization

We continuously optimize and fine-tune our algorithm based on feedback from validation studies, emerging trends in the field, and the latest advancements in computational chemistry and drug discovery, ensuring that our virtual screening platform remains at the forefront of innovation.

Machine Learning Models

We utilize advanced machine learning models trained on vast datasets of known ligand-protein interactions to predict the binding affinity and selectivity of candidate molecules with remarkable precision.

Expertise and Innovation

With a team of experienced scientists and computational experts, we combine expertise with innovation to deliver cutting-edge solutions in drug discovery and design. We understand that each drug discovery project is unique, and we offer customized solutions tailored to meet the specific requirements and objectives of our clients.

Partner with us, and let CD ComputaBio aid you in the noble journey of drug discovery, development, and commercial success, making us a valuable partner in your quest for novel therapeutics. Choose LBVS from CD ComputaBio, because your drug discovery projects deserve the best.

* For Research Use Only.
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