Practical Virtual Screening Some Final Remarks

Catalyst was also used by Singh et al. for the identification of potent and novel integrin a4/Sl antagonists [294]. The authors describe a series of potent inhibitors of a4 81 that were discovered using pharmacophore-based virtual screening for replacements of the peptide region of an existing tetrapeptide-based inhibitor derived from fibronectin. 

Practical Virtual Screening Some Final Remarks 

Every currently available virtual screening approach in structure- or ligand-based design is heuristic and thus will neither provide any quality guarantee nor an error bound on the obtained results. In every case, the fundamental model describing similarity or 

The pharmacophore concept has been shown to be of high relevance to virtual screening as a filter in structure-based applications or a stand-alone approach. Input for a pharmacophore can come from different sources a ligand, a ligand series, NMR-derived structure of a related macromolecule, or protein X-ray structure. This information has to be generated, if needed, and productively used for virtual screening. 

A recent review evaluating virtual screening lists in terms of predicted ADME and toxicology properties demonstrates some advantages of the integration of in silico approaches in search for viable lead structures [298]. 

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Practical Virtual Screening Some Final Remarks 99... 

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