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 p38 MAP Kinase Alpha focused library is composed of 2221 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 p38 MAP Kinase Alpha 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 p38 MAP Kinase Alpha inhibitors.
As a result, this p38 MAP Kinase Alpha 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.
