MegaUni 10M Virtual Diversity Library

•   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.

Formulation:

10,000,000个可合成的类药多样性化合物集合。适用于AI药物筛选、大型虚拟筛选及新先导物发现等。

Container:

Storage:

-80°C

Shipping:

Blue ice or dry ice