Development of a Drug Discovery Informatics System

Pharmacokinetics

Icon cypsom predictor

CypSOM predictor is a SOM (site of metabolism in a drug molecule) prediction tool by using the molecular simulation techniques (molecular dynamics simulation, molecular docking and SMARTCyp1). The SOM prediction score is estimated from the accessibility score and the reactivity score based on the 3D structures of the CYP protein and the drug molecule.

Ref. 1. P. Rydberg, D. E. Gloriam, J. Zaretzki, C. Breneman and L. Olsen, ACS Med. Chem. Lett., 2010, 1, 96-100.

Tutorial is available (sorry, now in Japanese ver.): here