In Silico Lead Discovery

Fragment-Based Methods for Lead Discovery

Author(s): Will R. Pitt, Alicia P. Higueruelo and Nikolay P. Todorov

Pp: 60-83 (24)

Doi: 10.2174/978160805142711101010060

* (Excluding Mailing and Handling)

Abstract

Fragment-based drug discovery (FBDD) has received much attention in recent years by the pharmaceutical industry and academia. Here published FBDD methods are reviewed with a particular focus on in silico methods and theoretical approaches. Included are techniques useful at each stage of the process, from fragment library design, to virtual fragment screening and on to fragment growth and lead generation. The strengths and weaknesses of FBDD approaches are presented and the benefits of the complementary use of experimental and computational methods are discussed.


Keywords: fragment-based drug discovery, de novo drug design, library design, binding energy, scoring function.

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