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A model validation and consensus building environment.

Abshear T, Banik GM, D'Souza ML, Nedwed K, Peng C

Bio-Rad Laboratories, 3316 Spring Garden Street, Philadelphia, PA 19104, USA. Michelle_D'Souza@Bio-Rad.com

Over half of the failures in drug development are due to problems with the absorption, distribution, metabolism, excretion, and toxicity, or ADME/Tox properties of a candidate compound. The utilization of in silico tools to predict ADME/Tox and physicochemical properties holds great potential for reducing the attrition rate in drug research and development, as this technology can prioritize candidate compounds in the pharmaceutical R&D pipeline. However, a major concern surrounding the use of in silico ADME/Tox technology is the reliability of the property predictions. Bio-Rad Laboratories, Inc. has created a computational environment that addresses these concerns. This environment is referred to as KnowItAll. Within this platform are encoded a number of ADME/Tox predictors, the ability to validate these predictors with/without in-house data and models, as well as build a 'consensus' model that may be a much better model than any of the individual predictive model. The KnowItAll system can handle two types of predictions: real number and categorical classification.

Published 3 July 2006 in SAR QSAR Environ Res, 17(3): 311-21.
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