A Probabilistic Analysis About the Concepts of Difficulty and Usefulness of a Molecular Ranking Classification
Current Computer-Aided Drug Design,
J. Vicente de Julian-Ortiz, Emili Besalú and Lionello PoglianiAffiliation:
“Unitat d'Investigacio en Disseny de Farmacs i Connectivitat Molecular, Dep. Quimica Física”, Facultat de Farmacia. Universitat de Valencia (Burjassot), Spain.
AbstractDiscerning 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.
Consensus, drug-like molecules, molecular ranking, recursive modeling.
Download Free Order Reprints Order Eprints Rights and Permissions