Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds

Abstract

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.

Key Words:

• Molecular connectivity
• Topological indices
• Linear discriminant analysis
• Pharmacological distribution diagrams
• Carcinogen
• Teratogen