Can we estimate the accuracy of ADME–Tox predictions?

• Published in: Drug discovery today Vol. 11; no. 15; pp. 700 - 707
• Main Authors: Tetko, Igor V., Bruneau, Pierre, Mewes, Hans-Werner, Rohrer, Douglas C., Poda, Gennadiy I.
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.08.2006; Elsevier Science
• Subjects: Algorithms; Animals; Biological and medical sciences; Computer Simulation; Drug Design; Drug-Related Side Effects and Adverse Reactions; General pharmacology; Humans; Inactivation, Metabolic; Medical sciences; Models, Biological; Pharmaceutical Preparations - chemistry; Pharmaceutical Preparations - metabolism; Pharmacokinetics. Pharmacogenetics. Drug-receptor interactions; Pharmacology. Drug treatments; Reproducibility of Results; Accuracy; Structure activity relation; Similarity; Molecular structure; Toxicity; Prediction; Models; Pharmacokinetics; Computer aid; Physicochemical properties
• ISSN: 1359-6446; 1878-5832
• DOI: 10.1016/j.drudis.2006.06.013

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.