Computer drug research

It is worthwhile at this point to briefiy discuss several problems from the field of protein folding, as they bear a strong similarity to those of computational drug design and have been studied for a longer time. Three fundamental problems underlying most research on protein folding are ... 

Testa, B., Van de Waterbeemd, H., Folkers, G., Guy, R. (eds.). Pharmacokinetic Optimization in Drug Research Biological, Physicochemical and Computational Strategies, VHGA, Zurich and Wiley-VGH, Weinheim, 2001. 

Faller, B., Wohnsland, F., Physicochemical parameters as tools in drug discovery and lead optimization, in Pharmacokinetic Optimization in Drug Research Biological, Physicochemcial and Computational Strategies. 

Kansy M, Fischer H, Kratzat K, Senner F, Wagner B, Parrilla I (2001) High-throughput artificial membrane permeability studies in early lead discovery and development. In Testa B, Van de Waterbeemd H, Folkers G, Guy R (Eds) Pharmacokinetic Optimization in Drug Research. Biological, Physicochemical and Computational Strategies. Wiley-Interscience, Hoboken, pp 447 -64. 

B. Testa, J. M. Mayer, Concepts in Prodrug Design to Overcome Pharmacokinetic Problems , in Pharmacokinetic Optimization in Drug Research Biological, Physicochemical, and Computational Strategies , Eds. B. Testa, H. van de Waterbeemd, G. Folk-ers, R. Guy, Verlag Helvetica Chimica Acta, Zurich, 2001, p. 85-95. 

The implication of these problems is daunting and has led researchers to overlook some of the nasty details and to develop what might be called practical strategies . This situation is just another example of the heuristic nature of many of the computational methods employed in biological research in general and drug research in particular. What is described in this chapter is a practical procedure based on a soft, heuristic approach to the problem of compound acquisition that has been implemented and used at Pharmacia over the last several years. 

Daniel Pick Computational Science Research Center, San Diego State University, San Diego, California, USA Charles H. Reynolds Computer Aided Drug Discovery, Johnson Johnson Pharmaceutical Research Development, L.L.C., Spring House, Pennsylvania, USA... 

---