| Analysis of data fusion methods in virtual screening: similarity and group fusion. | |
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MedLine Citation:
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PMID: 17125165 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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In a recent companion paper we have related the operation of simple data fusion rules used in virtual screening to a multiple integral formalism. In this paper we extend these ideas to the analysis of data fusion methods applied to real data. We examine several cases of similarity fusion using different coefficients and different representations and consider the reasons for positive or negative results in terms of the similarity distributions. Results are obtained using the SUM-, MAX- MIN-, and CombMNZ-fusion rules. We also develop a customized fusion rule, which provides an estimate of the optimal possible result for fusing multiple searches of a specific database; this shows that similarity fusion can, in principle, achieve retrieval enhancements even if this is not achieved in practice with current fusion rules. The methods are extended to analyze the comparatively successful results of group fusion with multiple actives, and we provide a rationale for the observed superiority of the MAX-rule over the SUM-rule in this context. |
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Authors:
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Martin Whittle; Valerie J Gillet; Peter Willett; Jens Loesel |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Journal of chemical information and modeling Volume: 46 ISSN: 1549-9596 ISO Abbreviation: - Publication Date: 2006 Nov-Dec |
Date Detail:
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Created Date: 2006-11-27 Completed Date: 2007-02-15 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101230060 Medline TA: J Chem Inf Model Country: United States |
Other Details:
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Languages: eng Pagination: 2206-19 Citation Subset: IM |
Affiliation:
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Department of Information Studies, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, UK. m.whittle@sheffield.ac.uk |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Combinatorial Chemistry Techniques
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methods* Computer Simulation Computing Methodologies Data Interpretation, Statistical Databases, Factual Drug Design Drug Evaluation, Preclinical / instrumentation*, methods* Drug Industry / methods* Models, Statistical Pharmaceutical Preparations Technology, Pharmaceutical |
| Chemical | |
Reg. No./Substance:
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0/Pharmaceutical Preparations |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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