Inpharma 1411 - 1 Nov 2003

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Advances in predictive software for drug design and development The drug discovery and development process has become more quantitative and much more computationally intensive in recent years, according to Dr Robert Jackson from Cyclacel Ltd, Dundee, UK. For pharmaceutical and biotechnology companies, there is now a much greater range of commercial software to support drug design and development as well as a number of specialised companies that have written proprietary software and provide computational service support to the industry. The four main types of software for drug design include: • tools for structure-based ligand design when a 3-dimensional receptor structure is available • software for in silico screening of chemical compounds against a 3-dimensional receptor structure • tools for the design of inhibitors when a 3-dimensional receptor structure is unavailable, by drawing inferences about receptor structure from the properties of known inhibitors • computational systems for prediction of drug-like properties. According to Dr Jackson, software is available that attempts to predict a range of toxicities, and also drug absorption, distribution, metabolism and elimination properties from chemical structure. Attempts have been made to create quantitative disease models to help predict drug effects, bringing the field of complex system theory into drug development. The promise that computational biology brings to drug development is the ability to bring these modeling tools to bear on the design and interpretation of clinical trials, to increase their success rate and cost effectiveness, comments Dr Jackson. Jackson RC. Predictive software for drug design and development: recent progress and future developments. Pharmaceutical Development and Regulation 1: 159-168, 800927488 No. 3, 2003

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Inpharma 1 Nov 2003 No. 1411