A model validation and consensus building environment
- 1 June 2006
- journal article
- research article
- Published by Taylor & Francis Ltd in SAR and QSAR in Environmental Research
- Vol. 17 (3), 311-321
- https://doi.org/10.1080/10659360600787551
Abstract
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.Keywords
This publication has 8 references indexed in Scilit:
- Three new consensus QSAR models for the prediction of Ames genotoxicityMutagenesis, 2004
- New predictors for several ADME/Tox properties: Aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptorsMolecular Diversity, 2004
- 2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI DatabaseJournal of Chemical Information and Computer Sciences, 2003
- Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model EnsembleJournal of Chemical Information and Computer Sciences, 2003
- ADMET in silico modelling: towards prediction paradise?Nature Reviews Drug Discovery, 2003
- Drug DiscoveryChemical & Engineering News, 2000
- Managing the drug discovery/development interfaceDrug Discovery Today, 1997
- Improved method for estimating water solubility from octanol/water partition coefficientEnvironmental Toxicology and Chemistry, 1996