A probabilistic analysis about the concepts of difficulty and usefulness of a molecular ranking classification.
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.
J Vicente
JV
de Julián-Ortiz
Emili
E
Besalú
"Unitat d'Investigacio en Disseny de Farmacs i Connectivitat Molecular, Dep. Quimica Física", Facultat de Farmacia. Universitat de Valencia (Burjassot), Spain. jejuor@uv.es.
Lionello
L
Pogliani
D000465:Algorithms; D017076:Computer-Aided Design; D015195:Drug Design; D015233:Models, Statistical; D004364:Pharmaceutical Preparations / Q000737:chemistry*
D004364:Pharmaceutical Preparations