In silico Drug Design: some concepts & tools - Chemoinformatics - Virtual screening - Repositioning

Page 5 of 7: Chemoinformatics - Virtual screening - Repositioning

Chemoinformatics: Virtual screening, scoring, hit2lead, repositioning

Virtual screening can be done using different types of information, for example, known small bioactive ligands, in this case it is usually called ligand-based virtual screening, or else use information about the 3D structure of the target, often a protein, in this case it is called structure-based virtual screening. Note that for ligand-based approach, structural information can also be used and that for structure-based screening, knowing bioactive molecules also help to for instance calibrate the scoring function. In some situations, it is possible to combine these two main screening strategies. Also, one should not forget about fragment screening and de novo drug design (de novo approaches usually exploit information from the 3D structure of the receptor to build a compound inside a binding pocket while screening takes directly molecules in a collection and see if they fit in the pocket, both approaches can be combined, for instance during the optimization phase).




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