Discrimination and selection of new potential antibacterial compounds using simple topological descriptors.
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.
Murcia-Soler
Miguel
M
Department of Physical Chemistry, Faculty of Pharmacy, Universitat de València, Valencia, Spain
Pérez-Giménez
Facundo
F
García-March
Francisco J
FJ
Salabert-Salvador
M Teresa
MT
Díaz-Villanueva
Wladimiro
W
Medina-Casamayor
Piedad
P
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
D000890:Anti-Infective Agents