MegaUni 50K Virtual Diversity Library

Cat. No.: HY-L910V

MegaUni 50K Virtual Diversity Library consists of 50,000 novel, synthetically accessible, lead-like compounds. With MCE's 40,662 Building Blocks, covering around 273 reaction types, more than 40 million molecules were generated. Based on Morgan Fingerprint and Tanimoto Coefficient, molecular clustering analysis was carried out, and molecules closest to each clustering center were extracted to form a drug-like and synthesizable diversity library. The selected 50,000 drug-like molecules have 46,744 unique Bemis-Murcko Scaffolds (BMS), each containing only 1-3 compounds. This diverse library is highly recommended for virtual screening and novel lead discovery.

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Description & Advantages	• All the compounds derived from MCE's 40,662 Building Blocks: easy to synthesize via standard 1-2 step procedures and suitable for high throughput synthesis; • 46,744 unique Bemis-Murcko Scaffolds (BMS), each scaffold cluster containing only 1-3 compounds; • 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.

Description
&
Advantages

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

• 46,744 unique Bemis-Murcko Scaffolds (BMS), each scaffold cluster containing only 1-3 compounds;

• 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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