The paper describes a methodology, based on flexible MIFs generated by the GRID force field, aimed to predict successfully (85%) the right site of metabolism and the potential MBI by CYPs for compounds as well as subsequent possible phase II metabolism by UGTs. The methodology is very fast and completely automated: to predict the site of metabolism for drug-like substrates the method requires few second for molecule. The method uses neither any training set nor any statistical model or supervised technique and it has proven to be predictive foe extensively diverse validation sets preformed in different pharmaceutical companies
MetaSite: understanding CYP antitarget modelling for early toxicity detection
ARISTEI, YASMIN;CRUCIANI, Gabriele;CLEMENTI, Sergio;CAROSATI, Emanuele;BENEDETTI, Paolo
2008
Abstract
The paper describes a methodology, based on flexible MIFs generated by the GRID force field, aimed to predict successfully (85%) the right site of metabolism and the potential MBI by CYPs for compounds as well as subsequent possible phase II metabolism by UGTs. The methodology is very fast and completely automated: to predict the site of metabolism for drug-like substrates the method requires few second for molecule. The method uses neither any training set nor any statistical model or supervised technique and it has proven to be predictive foe extensively diverse validation sets preformed in different pharmaceutical companiesFile in questo prodotto:
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