This library has been created as a part of a project aimed at designing of a large set of protein kinase focused libraries. Taking its origin from of OTAVA’s in-house collection of 500,000 compounds, this CDK2 focused library is composed of 1281 compounds which were selected by computational estimation of their interaction with one specific member in a protein kinase family (sharp-focusing approach).
Our library design method has been created to model a physical process of molecular binding as accurately as it is possible in today’s science.
To prepare this focused library, our scientists have implemented a number of crucial improvements of a calculation algorithm which include:
• specific charge assignment method as well as
• unique force field and scoring functions
Using these improvements, this CDK2 focused library has been designed with powerful combination of:
• drug-likeness filtering,
• molecular docking,
• re-scoring, and
• key intermolecular hydrogen bond detection
Moreover, to enhance the result our experts visually inspected about 10,000 top-ranked docked complexes and select only those compounds that both computer software and scientists suggested to be the most promising as CDK2 inhibitors.
As a result, this CDK2 focused library is an excellent and essential starting point in a drug discovery program.
Selected references:
[1] Yakovenko et al. Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening system. Journal of Computational Chemistry 2008, 29 (8), 1332-1343.
[2] Yakovenko et al. The new method of distribution integrals evaluations for high throughput virtual screening. Ukrainica Bioorganica Acta 2007, 5 (1), 52-62.
[3] Golub et al. Evaluation of 3-Carboxy-4(
[4] Yakovenko et al. Application of distribution function of rotation and translation degrees of freedom for CK2 inhibitors Ki estimation. Ukrainica Bioorganica Acta 2006, 4 (2), 47-55.
