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Identifying biomolecular targets of small molecules

idTarget is a web server that can predict possible binding targets of a small chemical molecule via a divide-and-conquer docking approach, in combination with our recently developed scoring functions and affinity profile of the protein target, where the new robust scoring function were trained based on robust regression analysis and quantum chemical charge models. In the divide-and-conquer docking calculations, small overlapping grids are adaptively constructed to constrain the searching space and thereby achieving the convergence of docking results with better efficiency. idTarget has been shown to be able to reproduce known off-targets of drugs or drug-like compounds.


This product was mentioned in articles:

36 Web Resources For Target Hunting In Drug Discovery - Nov. 22, 2017
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