Computational Approaches to Model Ligand Selectivity in Drug Design

Authors: Ortiz, Angel R.; Gomez-Puertas, Paulino; Leo-Macias, Alejandra; Lopez-Romero, Pedro; Lopez-Vinas, Eduardo; Morreale, Antonio; Murcia, Marta; Wang, Kun

Source: Current Topics in Medicinal Chemistry, Volume 6, Number 1, January 2006 , pp. 41-55(15)

Publisher: Bentham Science Publishers

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Abstract:

To be effective, a designed drug must discriminate successfully the macromolecular 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.

Keywords: Bioinformatics; receptor-based drug design; docking; ligand selectivity

Document Type: Research article

Affiliations: 1: Bioinformatics Unit, Centro de Biologia Molecular "Severo Ochoa" (CSIC-UAM) Cantoblanco, 28049 Madrid, Spain.

Publication date: 2006-01-01