Generic placeholder image

Current Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

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

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

Volume 18, Issue 17, 2011

Page: [2543 - 2553] Pages: 11

DOI: 10.2174/092986711795933669

Price: $65

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


Rights & Permissions Print Cite
© 2024 Bentham Science Publishers | Privacy Policy