Jacob Alexandre, Pratuangdejkul Jaturong, Buffet Sébastien, Launay Jean-Marie, Manivet Philippe
Division of Structural Biology, BioQuanta, Paris 05, France.
Drug Discov Today. 2009 Apr;14(7-8):406-12. doi: 10.1016/j.drudis.2009.01.013.
We have broken old surviving dogmas and concepts used in computational chemistry and created an efficient in silico ADME-T pharmacological properties modeling and prediction toolbox for any xenobiotic. With the help of an innovative and pragmatic approach combining various in silico techniques, like molecular modeling, quantum chemistry and in-house developed algorithms, the interactions between drugs and those enzymes, transporters and receptors involved in their biotransformation can be studied. ADME-T pharmacological parameters can then be predicted after in vitro and in vivo validations of in silico models.
