A Probabilistic Analysis About the Concepts of Difficulty and Usefulness of a Molecular Ranking Classification
J. Vicente de Julian-Ortiz, Emili Besalú and Lionello Pogliani
Affiliation: “Unitat d'Investigacio en Disseny de Farmacs i Connectivitat Molecular, Dep. Quimica Física”, Facultat de Farmacia. Universitat de Valencia (Burjassot), Spain.
Keywords: Consensus, drug-like molecules, molecular ranking, recursive modeling.
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.
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