In silico Drug Design: some concepts & tools - ADME-Tox
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Chemoinformatics: ADME-Tox predictions - Personalized medicine
ADME-Tox
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..
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