title: Can we estimate the accuracy of ADME-Tox predictions?
abstract: There have recently been developments in the methods used to access the accuracy of the prediction and applicability domain of absorption, distribution, metabolism, excretion and toxicity models, and also in the methods used to predict the physicochemical properties of compounds in the early stages of drug development. The methods are classified into two main groups: those based on the analysis of similarity of molecules, and those based on the analysis of calculated properties. An analysis of octanol-water distribution coefficients is used to exemplify the consistency of estimated and calculated accuracy of the ALOGPS program (http://www.vcclab.org) to predict in-house and publicly available datasets.
authors.affiliation: Institute for Bioinformatics, GSF--National Research Centre for Environment and Health, Neuherberg, D-85764, Germany. itetko@vcclab.org
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
authors.forename: Pierre
authors.initials: P
authors.lastname: Bruneau
authors.forename: Hans-Werner
authors.initials: HW
authors.lastname: Mewes
authors.forename: Douglas C
authors.initials: DC
authors.lastname: Rohrer
authors.forename: Gennadiy I
authors.initials: GI
authors.lastname: Poda
mesh_terms: D000465:Algorithms; D000818:Animals; D003198:Computer Simulation; D015195:Drug Design; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D008658:Inactivation, Metabolic; D008954:Models, Biological; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D015203:Reproducibility of Results
chemical_list: D004364:Pharmaceutical Preparations