title: Discrimination and selection of new potential antibacterial compounds using simple topological descriptors.
abstract: The aim of the work was to discriminate between antibacterial and non-antibacterial drugs by topological methods and to select new potential antibacterial agents from among new structures. The method used for antibacterial activity selection was a linear discriminant analysis (LDA). It is possible to obtain a QSAR interpretation of the information contained in the discriminant function. We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and selection of new antibacterial agents.
authors.affiliation: Department of Physical Chemistry, Faculty of Pharmacy, Universitat de València, 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: M Teresa
authors.initials: MT
authors.lastname: Salabert-Salvador
authors.forename: Wladimiro
authors.initials: W
authors.lastname: Díaz-Villanueva
authors.forename: Piedad
authors.initials: P
authors.lastname: Medina-Casamayor
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry*; D003198:Computer Simulation; D016002:Discriminant Analysis; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: D000890:Anti-Infective Agents