Computational Approaches to Model Ligand Selectivity in Drug Design

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

Journal Name: Current Topics in Medicinal Chemistry

Volume 6 , Issue 1 , 2006

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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

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Article Details

Year: 2006
Page: [41 - 55]
Pages: 15
DOI: 10.2174/156802606775193338

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