In silico platform for xenobiotics ADME-T pharmacological properties modeling and prediction. Part II: The body in a Hilbertian space

Drug Discov Today. 2009 Apr;14(7-8):406-12. doi: 10.1016/j.drudis.2009.01.013.

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.

Publication types

  • Review

MeSH terms

  • Algorithms
  • Animals
  • Biotransformation
  • Computational Biology / methods
  • Computer Simulation / trends*
  • Drug Industry / trends
  • Forecasting
  • Humans
  • Models, Biological*
  • Pharmacokinetics*
  • Quantitative Structure-Activity Relationship
  • Tissue Distribution
  • Xenobiotics / adverse effects*
  • Xenobiotics / pharmacokinetics*

Substances

  • Xenobiotics