CD ComputaBio's compound library design services focus on providing customized, diverse, and functionalized compound libraries. By leveraging advanced computational chemistry methods and AI activity prediction models, we design and construct compound libraries with biological activity to support early drug discovery to preclinical research stages in biopharmaceutical research.
Introduction to Virtual Library Design
Virtual library design originates from the development of screening libraries and aims to optimize libraries for specific biological activities. Virtual library design includes the following activities:
- Select a representative or diverse subset of molecules from a compound collection for routine screening.
- Choose a set of compounds from an external compound collection that can optimally enhance the existing compound collection.
- For a given series of combinatorial reaction schemes, select the best combination of reactions and reagents to construct a new screening library.
- Given a scaffold with combinatorial chemistry and multiple R groups targeting specific biological activities, select suitable reagent combinations to create compounds that can optimize biological activity.
Fig .1 Derivation of the existing compounds to construct the virtual library. (Gu J, et al.; 2022)
Our Service
At CD ComputaBio, we provide top-tier compound library design services to meet the specific needs of our clients, such as virtual screening. We consider various factors such as target type, reference compounds, reaction building blocks, and chemical reaction types to support the design of both general and specific compound libraries. Our services include, but are not limited to:
Library Design for Specific Biological Activities
When designing new chemical libraries for synthesis, one needs to select building blocks (or reagents) such that the resulting library can have a high percentage of compounds that are predicted to be active by the computational model.
Library Design for Developability or Drug-likeness
The molecules in the constructed compound library possess good developability and drug-like properties, such as solubility and stability, and comply with Lipinski's Rule of Five.
Library Design for Multiple Targets
Chemogenomics facilitates library design that considers multi-target modeling within the same gene family, applying multi-objective optimization and computational tools to extract data trends, thus optimizing compound library design.
Methods for Compound Library Design
- QSAR-based Targeted Library Design
- Similarity Guided Design of Targeted Libraries
- Diversity-based Design of General Screening Libraries
- Pharmacophore-guided Design of Focused Compound Libraries
- Protein Structure Based Methods for Compound Library Design
CD ComputaBio's compound library design services involve multi-dimensional optimization by a team of experts, considering potential biological activity, compound diversity, synthetic feasibility, and physicochemical properties. The designed compound libraries not only meet initial requirements but also possess the quality characteristics essential for successful drug discovery and research. If you wish to enhance the potential of your research projects, please feel free to contact us.
Reference:
- Gu, J.; et al. Construction of a synthetic methodology-based library and its application in identifying a GIT/PIX protein-protein interaction inhibitor[J]. Nature Communications. 2022, 13(1): 7176.
* For Research Use Only.
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