title: Analysis of data fusion methods in virtual screening: similarity and group fusion.
abstract: 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.
authors.affiliation: Department of Information Studies, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, UK. m.whittle@sheffield.ac.uk
authors.forename: Martin
authors.initials: M
authors.lastname: Whittle
authors.forename: Valerie J
authors.initials: VJ
authors.lastname: Gillet
authors.forename: Peter
authors.initials: P
authors.lastname: Willett
authors.forename: Jens
authors.initials: J
authors.lastname: Loesel
mesh_terms: D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D003198:Computer Simulation; D003205:Computing Methodologies; D003627:Data Interpretation, Statistical; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000295:instrumentation* / Q000379:methods*; D004345:Drug Industry / Q000379:methods*; D015233:Models, Statistical; D004364:Pharmaceutical Preparations; D013678:Technology, Pharmaceutical
chemical_list: D004364:Pharmaceutical Preparations