Abstract
The aim of virtual high throughput screening is the identification of biologically relevant molecules amongst either tangible or virtual (large) collections of compounds. Amongst the various virtual screening approaches, those that are ligand based are becoming very popular due to the possibility to screen millions of molecules in a timely way. Descriptors and methods are briefly introduced and reviewed with more emphasis for those approaches that are based on fingerprint descriptors and that seems to be more utilized during the drug discovery process.
Keywords: Ligand based virtual high throughput screening, 2D/3D fingerprints, similarity searches, molecular descriptors
Current Pharmaceutical Design
Title: Molecular Descriptors and Methods for Ligand Based Virtual High Throughput Screening in Drug Discovery
Volume: 12 Issue: 17
Author(s): Alfonso Pozzan
Affiliation:
Keywords: Ligand based virtual high throughput screening, 2D/3D fingerprints, similarity searches, molecular descriptors
Abstract: The aim of virtual high throughput screening is the identification of biologically relevant molecules amongst either tangible or virtual (large) collections of compounds. Amongst the various virtual screening approaches, those that are ligand based are becoming very popular due to the possibility to screen millions of molecules in a timely way. Descriptors and methods are briefly introduced and reviewed with more emphasis for those approaches that are based on fingerprint descriptors and that seems to be more utilized during the drug discovery process.
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Cite this article as:
Pozzan Alfonso, Molecular Descriptors and Methods for Ligand Based Virtual High Throughput Screening in Drug Discovery, Current Pharmaceutical Design 2006; 12 (17) . https://dx.doi.org/10.2174/138161206777585247
DOI https://dx.doi.org/10.2174/138161206777585247 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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