title: Artificial neural networks and linear discriminant analysis: a valuable combination in the selection of new antibacterial compounds.
abstract: A set of topological descriptors has been used to discriminate between antibacterial and nonantibacterial drugs. Topological descriptors are simple integers calculated from the molecular structure represented in SMILES format. The methods used for antibacterial activity discrimination were linear discriminant analysis (LDA) and artificial neural networks of a multilayer perceptron (MLP) type. The following plot frequency distribution diagrams were used: a function of the number of drugs within a value interval of the discriminant function and the output value of the neural network versus these values. Pharmacological distribution diagrams (PDD) were used as a visualizing technique for the identification of antibacterial agents. The results confirmed the discriminative capacity of the topological descriptors proposed. The combined use of LDA and MLP in the guided search and the selection of new structures with theoretical antibacterial activity proved highly effective, as shown by the in vitro activity and toxicity assays conducted.
authors.affiliation: Department of Physical Chemistry, Faculty of Pharmacy, Universitat de València, Av. Vicent Andrés Estellés, s/n. 46100 Burjassot, Valencia, Spain.
authors.forename: Miguel
authors.initials: M
authors.lastname: Murcia-Soler
authors.forename: Facundo
authors.initials: F
authors.lastname: Pérez-Giménez
authors.forename: Francisco J
authors.initials: FJ
authors.lastname: García-March
authors.forename: Ma Teresa
authors.initials: MT
authors.lastname: Salabert-Salvador
authors.forename: Wladimiro
authors.initials: W
authors.lastname: Díaz-Villanueva
authors.forename: María José
authors.initials: MJ
authors.lastname: Castro-Bleda
authors.forename: Angel
authors.initials: A
authors.lastname: Villanueva-Pareja
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D016002:Discriminant Analysis; D008826:Microbial Sensitivity Tests; D016571:Neural Networks, Computer
chemical_list: D000900:Anti-Bacterial Agents