Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies

Author(s): F. Caporuscio, A. Tafi

Journal Name: Current Medicinal Chemistry

Volume 18 , Issue 17 , 2011


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Abstract:

A pharmacophore represents a simple and intuitive concept that can be used in many different drug discovery applications. Ligand-based and structure-based pharmacophore models continue to play a pivotal role in hit discovery and may guide lead optimization. Moreover, owing to the versatility of the pharmacophore concept, pharmacophore modelling has been routinely used in combination with other molecular modelling techniques. The synergistic use of different tools in drug discovery workflows may allow to fully exploit the advantages, while compensating for some of the intrinsic limitations, of each methodology. This review will focus on the synergistic combination of pharmacophore modelling with other molecular modelling approaches such as the hot spot analysis of protein binding sites, molecular dynamics, and docking.

Keywords: Docking, hot spot analysis, molecular dynamics, pharmacophore modelling, synergistic, methodology, muscarinic pharmacophore, silico, protein binding

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Article Details

VOLUME: 18
ISSUE: 17
Year: 2011
Page: [2543 - 2553]
Pages: 11
DOI: 10.2174/092986711795933669
Price: $65

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