May 9 - 11, 2001. Nimes, France, 12th Meeting of the GGMM

Improvement of the quality of the predictions of the physicochemical properties by the taking into account of experimental data

Shahriar Jahanbakht, ChemCAD - 120, street of the Gouraud General - 67210 Obernai

Abstract

For a few years, the use of the mathematical models like decision-making aid in the chemical and pharmaceutical industry or like teaching aid of teaching has made particularly significant great strides.

The limits of these models remain the introduction of the phenomena such as the effect of solvent, the interactions inter and intramolecular or simply nonthe exhaustiveness of the experimental data bases.

ACD, key actor in the field of the physicochemical predictions of properties like LogP, pK_a, LogD or aqueous solubility, equipped its programs with a manager of data bases making it possible to the user to seize data coming from the experiment or the literature, to enrich the base by fragments used for the predictions and to increase the precision considerably by it.

The technical approach and of the comparative results are presented here.