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
Current Medicinal Chemistry
Title: Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies
Volume: 18 Issue: 17
Author(s): F. Caporuscio and A. Tafi
Affiliation:
Keywords: Docking, hot spot analysis, molecular dynamics, pharmacophore modelling, synergistic, methodology, muscarinic pharmacophore, silico, protein binding
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.
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Cite this article as:
Caporuscio F. and Tafi A., Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies, Current Medicinal Chemistry 2011; 18 (17) . https://dx.doi.org/10.2174/092986711795933669
DOI https://dx.doi.org/10.2174/092986711795933669 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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