In silico Drug Design: some concepts & tools - ADME-Tox

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Chemoinformatics: ADME-Tox predictions - Personalized medicine

There are many tools, some are more appropriate for toxicity predictions, some are for the preparation of a compound collection or for the selection of molecules, etc.

Off-target predictions (and in this case it will in general be anti-targets) can be investigated in silico with :

  • Binding site similarity approaches: similar binding sites may bind similar ligands
  • Reverse docking
  • Ligand Based approaches
  • Ligand−receptor pharmacophoric descriptors
  • Chemogenomic approaches (eg., derive information from the simultaneous biological evaluation of multiple compounds on multiple targets) ...
  • Patients data can be taken into account..
  • Network-based...
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© Bruno Villoutreix. A first version of this Website was launched in 2006. Thank to Natacha Oliveira