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Updated: May 19, 2026

Determination of the Gas-phase Acidities of Oligopeptides
Published on: June 24, 2013
Mat-pKa calculation tool development for evaluation of acidity constants from solubility profiles--large study of 41
Lionel Vidaud1, Claude Kugel, Giovanni Boccardi
1Lead Generation and Candidate Realization (LGCR) - Analytical Sciences (AnSci) - SANOFI-AVENTIS R&D, France. lionel.vidaud@sanofi-aventis.com
Abstract:
In the context of the Quantitative Structure-Activity Relationship (QSAR) for new drugs, knowledge and understanding of the behavior of the molecules in solution and simulated media are key points to provide the best formulated compounds. Current analytical determinations can give solubility data and dedicated techniques can provide other physico-chemical constants, such as pKa(s), logP and logD. All of these data represent the capability of the compound to enter into solutions, but correlations between solubility measurements and these constants are not frequently established, to confirm that the compound observed in solution is the expected one. The study presented here, shows how a dedicated software was elaborated and used in a large study of 41 compounds, to retrieve the dissociation constants, starting with the solubility and pH couples of data acquired.
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