Optimization of lead compounds into drugs adds substructures onto the lead template to enhance target affinity and selectivity.
By selecting leads that have lower MW, lower lipophilicity, and fewer hydrogen bonds, the eventual products of optimization are more likely to have acceptable drug-like properties.
Lead-like library from OTAVA is a universal screening library containing about 66,000 compounds. It is an integral part of the OTAVA chemical libraries and can be used for HT screening in addition to Drug-like Green Collection and Fragment Library. In comparison to Drug-like green collection, the Lead-like library has slightly decreased MW, number of rotatable bonds and number of hydrogen bond donors and acceptors to extend potential chemical space for further lead optimization.
Compounds in this library have:
LogP between -1 and 4
molecular weight from 160 to 400
number of H-donors 4 or less
number of H-acceptors 8 or less
number of rotatable bonds 8 or less
number of aliphatic or aromatic rings from 1 to 4
From the library were removed:
compounds with reactive groups
biologically unstable compounds
compounds containing any atom different to O, N, C, H, Br, Cl, F, or S
Custom parameter filtering is also possible.
All compounds are in stock, cherry-picking is available.
Search by structure drawing
(please use filters in "Advanced search" and choose category "Screening Compounds")
Lead-like library (DB) (12.9 MB) | Lead-like library (SDF) (14 MB)