Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds
Ramón García‐Domenech, Jesus Vicente de Julián‐Ortiz, María J. Duart, Juan Manuel García‐Torrecillas, Gerardo M. Antón-Fos, Inmaculada Rı́os-Santamarina, Carolina de Gregorio-Alapont, Jorge Gálvez · SAR and QSAR in environmental research · 2001
Molecular connectivity has been applied to the search of mathematical models able to predict the carcinogenic and teratogenic activity of a wide group of structurally heterogeneous compounds. Through the linear discriminant analysis and the diagrams of distribution of pharmacological activity, the classification criteria that minimizes the percentage of error are established. The easiness and speed of the calculation of the descriptors used in this work make the models developed useful in data bases containing a huge number of compounds.