title: In silico platform for xenobiotics ADME-T pharmacological properties modeling and prediction. Part II: The body in a Hilbertian space.
abstract: 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.
authors.affiliation: Division of Structural Biology, BioQuanta, Paris 05, France.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Jacob
authors.forename: Jaturong
authors.initials: J
authors.lastname: Pratuangdejkul
authors.forename: Sébastien
authors.initials: S
authors.lastname: Buffet
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Launay
authors.forename: Philippe
authors.initials: P
authors.lastname: Manivet