This library has been created as a part of a joint project aimed at design of a large set of receptor-based sharp-focused libraries
Otava and Life Chemicals present the new Aurora B Kinase focused library with 2144 compounds.
In the framework of this project, Life Chemicals provides its collection of 300,000 compounds and subsequent chemical optimisation.
Otava provides its drug-like Green collection (50,000 compounds) and also is responsible for molecular modeling tasks.
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 bond(s) and docking score refinement makes our focused libraries good starting point for drug discovery purposes.
In case of this library detection of H-bonds between ligand and key Aurora B hinge region residue (Ala173) was used for its preparation.
