Journal
CURRENT TOPICS IN MEDICINAL CHEMISTRY
Volume 6, Issue 1, Pages 41-55Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/156802606775193338
Keywords
bioinformatics; receptor-based drug design; docking; ligand selectivity
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To be effective, a designed drug must discriminate successfully the rnacromolecular target from alternative structures present in the organism. The last few years have witnessed the emergence of different computational tools aimed to the understanding and modeling of this process at molecular level. Although still rudimentary, these methods are shaping a coherent approach to help in the design of molecules with high affinity and specificity, both in lead discovery and in lead optimization. It is the purpose of this review to illustrate the array of computational tools available to consider selectivity in the design process, to summarize the most relevant applications, and to sketch the challenges ahead.
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