Selecting the right compounds to create a screening set has always been a challenge. The main obstacle to overcome is to process and evaluate millions of molecules to generate a few thousand compound set. The solution to this challenge is to create compound sets from Chemspace library using biased ligand based, molecular docking or chemoinformatics approaches towards different uses. Our compound sets include CNS-permeable compounds, PPI modulators, kinase binders, RNA-binders, and other sets (26 in total). <br/>There are two separate approaches to focused set: (i) libraries prepared from stock available compounds and (ii) to make on-demand compounds. This allows a comprehensive coverage of chemical space and quick iterative follow up to generate new hits. We have created a robust platform to produce and deliver on-demand compounds almost as fast as the in-stock items: synthesis in 3 weeks with 80% success rate. Overall diversity and novelty of the compounds in the Chemspace libraries make them a useful tool to generate new starting points at an early phase of a drug discovery project.

Compound libraries on Chemspace: An approach to chart useful regions in available chemical space

2019 Fall National Meeting

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