1M Drug Fragment-Based Diversity Library

Cat. No.: HY-L0113V

A diversity compound library contains 1,000,000 compounds with drug fragments. Each compound has at least one drug fragment. These selected molecules have 702,902 Bemis-Murcko Scaffolds (BMS) with drug-like chemical space. This library is highly recommended for AI-based lead discovery, ultra-large virtual screening and novel lead discovery.

Compound Screening Libraries

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• Each selected compound contains a least one drug fragment. Each drug fragment are derived from 2946 FDA-approved drugs by BRICS and Recap algorithm and the simple fragment were removed.

• 1,000,000 drug-like compounds contain 702,902 unique BM scaffolds (Bemis-Murcko).

• For each BM scaffold, 1 to 3 compounds with higher number of drug fragments were selected to occupy a broader ‘drug-like chemical space’.

• Compounds passed all MedChem selection filters, particularly pan assay interference compound (PAINS) motifs, to remove any inappropriate chemical structures and avoid false hits.

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