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10M Virtual Diversity Library

MCE 站：10M Virtual Diversity Library

With MCE＇s 40,662 BBs, covering around 273 reaction types, more than 40 million molecules were generated. Compounds which comply with Ro5 criteria were selected. Inappropriate chemical structures, such as PAINS motifs ａnd synthetically difficult accessible, were removed. Based on Morgan Fingerprint, molecular clustering analysis was carried out, ａnd molecules close to each clustering center were extracted to form this drug-like ａnd synthesizable diversity library. These selected molecules have 805,822 unique Bemis-Murcko Scaffolds (BMS) with diversified chemical space. This library is highly recommended for AI-based lead discovery, ultra-large virtual screening ａnd novel lead discovery.

Description & Advantages:

   All the compounds come from MCE＇s 40,662 Building Blocks: easy to synthesize via standard 1-2 step procedures ａnd suitable for high throughput synthesis;

   805,822 unique Bemis-Murcko Scaffolds (BMS);

   All compounds compatible with “Lipinski’s Rule of Five”, with multiple characteristics such as calculated lipophilicity (-3.2≤logP≤5), rotatable bonds (RotB≤10), topological polar surface area (PSA ≤120), 200≤MW≤500, number of Hydrogen Bond Donor (HBD)≤5, number of Hydrogen Bond Acceptor (HBA)≤10;

   To increase the synthetic accessibility ａnd drug-like properties, compounds were removed with SAScore > 6 or QED > 0.4;

   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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•   MCE (MedChemExpress) 拥有200 多种全球独家化合物库，我们致力于为全球科研客户提供前沿*全的高品质小分子活性化合物；
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