Document Detail


Molecular fingerprint similarity search in virtual screening.
MedLine Citation:
PMID:  25132639     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Molecular fingerprints have been used for a long time now in drug discovery and virtual screening. Their ease of use (requiring little to no configuration) and the speed at which substructure and similarity searches can be performed with them -paired with a virtual screening performance similar to other more complex methods- is the reason for their popularity. However, there are many types of fingerprints, each representing a different aspect of the molecule, which can greatly affect search performance. This review focuses on commonly used fingerprint algorithms, their usage in virtual screening, and the software packages and online tools that provide these algorithms.
Authors:
Adrià Cereto-Massagué; María José Ojeda; Cristina Valls; Miquel Mulero; Santiago Garcia-Vallvé; Gerard Pujadas
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-8-14
Journal Detail:
Title:  Methods (San Diego, Calif.)     Volume:  -     ISSN:  1095-9130     ISO Abbreviation:  Methods     Publication Date:  2014 Aug 
Date Detail:
Created Date:  2014-8-18     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9426302     Medline TA:  Methods     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2014. Published by Elsevier Inc.
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