0000000000591767
AUTHOR
Maria Jose Castro-bleda
Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds
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 i…
Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks
A set of topological and structural descriptors has been used to discriminate general pharmacological activity. To that end, we selected a group of molecules with proven pharmacological activity including different therapeutic categories, and another molecule group without any activity. As a method for pharmacological activity discrimination, an artificial neural network was used, dividing molecules into active and inactive, to train the network and externally validate it. The following plot frequency distribution diagrams were used: a function of the number of drugs within a value interval, and the output value of the neural network versus these values. Pharmacological distribution diagram…