IMR Press / FBL / Volume 16 / Issue 4 / DOI: 10.2741/3788

Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on as a courtesy and upon agreement with Frontiers in Bioscience.

Open Access Article
Theoretical and computational approaches to ligand-based drug discovery
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1 Istituto Italiano di Tecnologia, Drug Discovery and Development, via Morego 30, 16163 Genoa, Italy

Academic Editor: Andrea Cavalli

Front. Biosci. (Landmark Ed) 2011, 16(4), 1276–1290;
Published: 1 January 2011
(This article belongs to the Special Issue Computational medicinal chemistry and drug design)

The basic idea behind ligand-based approaches is that the analysis of sets of molecules with experimentally determined activities can highlight those chemical features responsible for the activity changes. Historically, such approaches have been devised before structure-based methods. Nowadays, despite the ever increasing availability of experimentally determined structures, ligand-based approaches still play a major role in drug design either alone or in conjunction with structure-based efforts. This manuscript aims to provide a general overview of the main computational approaches in ligand-based drug discovery, particularly 3D QSAR methods, along with relevant references to the literature.

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