Document Detail


MolShaCS: A free and open source tool for ligand similarity identification based on Gaussian descriptors.
MedLine Citation:
PMID:  23247048     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Molecular similarity evaluation is an important step in most drug development strategies, since molecular similarity is usually related to functional similarity. Here, we developed a method based on the Gaussian description of molecular shape and charge distribution for molecular similarity identification. The method was evaluated using the Directory of Useful Decoys (DUD) and a retrospective test. Enrichment factors computed for DUD targets showed that the proposed method performs very well in recognizing molecules with similar physicochemical properties and dissimilar topologies, reaching an average AUC of 0.63 and enrichment factor of 10 at 0.5% of decoys. A retrospective test also showed that nine mineralocorticoid ligands were ranked among the top ten molecules in a search of a database of approved drugs for molecules similar to aldosterone. Altogether, these data show that the Gaussian-based description of molecular shape and charge distribution implemented in the program MolShaCS is an efficient method for molecular similarity identification. The program is publicly available at the address http://www.ifsc.usp.br/biotechmol.
Authors:
Luis Antônio C Vaz de Lima; Alessandro S Nascimento
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-17
Journal Detail:
Title:  European journal of medicinal chemistry     Volume:  59C     ISSN:  1768-3254     ISO Abbreviation:  Eur J Med Chem     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-12-18     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0420510     Medline TA:  Eur J Med Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  296-303     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Elsevier Masson SAS. All rights reserved.
Affiliation:
Centro de Engenharia, Modelagem e Ciências Sociais Aplicadas, Universidade Federal do ABC, R. Santa Adélia, 166, Bangu, Santo Andre, Sao Paulo 09210-170, Brazil.
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