title: Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks.
abstract: The influence of preprocessing of molecular descriptor vectors for solving classification tasks was analyzed for drug/nondrug classification by artificial neural networks. Molecular properties were used to form descriptor vectors. Two types of neural networks were used, supervised multilayer neural nets trained with the back-propagation algorithm, and unsupervised self-organizing maps (Kohonen maps). Data were preprocessed by logistic scaling and histogram equalization. For both types of neural networks, the preprocessing step significantly improved classification compared to nonstandardized data. Classification accuracy was measured as prediction mean square error and Matthews correlation coefficient in the case of supervised learning, and quantization error in the case of unsupervised learning. The results demonstrate that appropriate data preprocessing is an essential step in solving classification tasks.
authors.affiliation: Institut für Organische Chemie und Chemische Biologie, Johann Wolfgang Goethe-Universität, Marie-Curie-Str. 11, 60439 Frankfurt, Germany. alireza.givehchi@chemie.uni-frankfurt.de
authors.forename: Alireza
authors.initials: A
authors.lastname: Givehchi
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider
mesh_terms: D000465:Algorithms; D001185:Artificial Intelligence; D002626:Chemistry, Pharmaceutical / Q000379:methods; D019295:Computational Biology; D003198:Computer Simulation; D015195:Drug Design; D006860:Hydrogen Bonding; D007091:Image Processing, Computer-Assisted; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D016571:Neural Networks, Computer; D010363:Pattern Recognition, Automated; D004364:Pharmaceutical Preparations; D010802:Phylogeny; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations