Predicting the similarity search performance of fingerprints and their combination with molecular property descriptors using probabilistic and information theoretic modeling

Statistical Analysis and Data Mining

Volumn 2, Issue 2, 2009, Pages 123-134

  Vogt, Martin ^a   Nisius, Britta ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

Bayesian modeling; Compound recall; Fingerprints; Kullback Leibler divergence; Molecular similarity; Property descriptors; Similarity searching

Indexed keywords

BAYESIAN NETWORKS; FORECASTING; INFORMATION THEORY;

BAYESIAN MODELLING; COMPOUND RECALL; DESCRIPTORS; FINGERPRINT; KULLBACK LEIBLER DIVERGENCE; MOLECULAR SIMILARITY; PROPERTY; PROPERTY DESCRIPTOR; SIMILARITY SEARCH; SIMILARITY SEARCHING;

DATABASE SYSTEMS;

EID: 77649218258     PISSN: 19321872     EISSN: 19321864     Source Type: Journal    
DOI: 10.1002/sam.10035     Document Type: Article

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