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Current Computer Aided-Drug Design
ISSN (Print): 1573-4099
ISSN (Online): 1875-6697
VOLUME: 10
ISSUE: 2
DOI: 10.2174/1573409910666140410101126      Price:  $58









A Probabilistic Analysis About the Concepts of Difficulty and Usefulness of a Molecular Ranking Classification

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Author(s): J. Vicente de Julian-Ortiz, Emili Besalú and Lionello Pogliani
Pages 107-114 (8)
Abstract:
Discerning between the concepts of difficulty and usefulness of a molecular ranking classification is of significant importance in virtual design chemistry. Here, both concepts are viewed from the statistical and practical point of view according to the standard definitions of enrichment and statistical significance p-values. These parameters are useful not only to compare distinct rankings obtained for the same molecular database, but also in order to compare the ones established in distinct molecular sets from an objective point of view.
Keywords:
Consensus, drug-like molecules, molecular ranking, recursive modeling.
Affiliation:
“Unitat d'Investigacio en Disseny de Farmacs i Connectivitat Molecular, Dep. Quimica Física”, Facultat de Farmacia. Universitat de Valencia (Burjassot), Spain.