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Computational ADME/Tox Modeling: Aiding Understanding and Enhancing Decision Making in Drug Design

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With recent estimates of drug development costs on the order of $800 million and increased pressure to reduce consumer drug costs, it is not surprising that the pharmaceutical industry is keenly interested in reducing the overall expense associated with drug development. An analysis of the reasons for attrition during the drug development process found that over half of all failures can be attributed to problems with human or animal pharmacokinetics and toxicity. Discovering pharmacokinetics and toxicity liabilities late within the drug development process results in wasted resource expenditures. This argues dramatically for evaluation of these properties as early as possible, leading to the concept of "Fail Early". Computational models provide a low cost, flexible evaluation of compound properties that can be implemented and used prior to chemical synthesis thereby creating an alternative philosophy of "Design for Success". Here we review the history and current trends within ADME/Tox modeling and discuss important issues related to development of computational models. In addition, we review some of the commercially available tools to achieve this goal as well as methods developed internally to address these issues from the design stage through development and optimization of drug candidates. In particular, we highlight those features that we feel best exemplify the Design for Success philosophy.
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Keywords: blood-brain barrier; cypa isoforms; descriptor; logp; neural network models; qsar

Document Type: Review Article

Affiliations: Molecular Modeling, Pharmacopeia, Inc., CN5350, Princeton, NJ 08543, USA.

Publication date: October 1, 2005

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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