27 August - 1st September, 2000. Duesseldorf, Germany, 13th European Symposium on Quantitative Structure-Activity Relationships

Calculation of H-bonding Parameters by Hammett-Hansch Method

A. Petrauskas, P. Japertas, L. Riauba

Abstract

New method for calculating Abraham's H-bonding (solvation) parameters is described. It combines fragmental (Hansch) and electronic constant (Hammett) approaches. Its advantages include high accuracy, easy trainability for new classes of compounds and suitability for calculating local H-bonding parameters for drug molecules and selected fragments.

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