From Molecular Dynamics to Conformation Dynamics in Drug Design

Peter Deuflhard ()
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Peter Deuflhard: Konrad-Zuse-Zentrum Berlin, and Free University of Berlin, Dept. Mathematics and Computer Science

Chapter 6 in Trends in Nonlinear Analysis, 2003, pp 269-287 from Springer

Abstract: Abstract The design of pharmaceuticals, briefly called drug design, is a pyramidal multistage process, from a broad basis to an extremely narrow tip: molecular recognition studies intracellular impact studies physiological investigations animal experiments clinical tests market introduction The basis level “molecular recognition studies”, in turn, consists of two parts: studies in the chemical lab and studies in the virtual lab by means of the computer, often named as computational drug design. The impact of this rather new scientific field cannot be overestimated: The cost of identifying a marketable drug out of a huge set of promising chemical substances is commonly estimated as 500 million Euro. If, at the basis level, the number of promising drug candidates could be halved, then the cost per successful marketable pharmaceutical would also roughly be halved, not to mention the reduction of “time to market”.

Keywords: Transition Matrix; Drug Design; Fast Multipole Method; Torsion Potential; Reversible Markov Chain (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1007/978-3-662-05281-5_6

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