Otava has introduced an estrogen receptor (alpha) focused library with 1000 compounds.
This library has been created as a part of a project aimed at designing a large set of receptor-based sharp-focused libraries.
Otava In-house Stock Collection (100 000 compounds) was used for library preparation.
Design of the focused libraries consists in Lipinsky/Veber rules filtering and flexible docking in a protein target of certain enzyme family.
Further computational analysis for the presence of critical receptor-ligand hydrogen bonds and docking score refinement makes Otava's libraries a good starting point for discovering drugs.
The detection of H-bonding between ligand and key ER residues (His524 and Arg394) was used for the library preparation.
