Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology (1997-1998)

Abstract

During the last year, our work has focused on the first three tasks of the project, viz., a) characterization of molecular similarity spaces, b) selection of analogs, and c) similarity based estimation of properties. In the area of Task 1, the effectiveness of theoretical molecular descriptors vis-avis experimental physicochemical properties in quantifying intermolecular similarity has explored for several sets of compounds with varying physicochemical and biological properties. In Task 2, the various structure spaces developed in Task 1 have been used in the selection of analogs for specific probe compounds. In Task 3, we have used the /c-nearest neighbor (KNN) method to estimate properties of chemicals from various databases. For these experiments, k has been varied from 1-40. The results showed that, for different physicochemical, toxicological and biochemical properties, optimal property estimation is generally obtained in the range of k = 5-10.