This article is part of the supplement: 7th German Conference on Chemoinformatics: 25 CIC-Workshop

Open Access Oral presentation

Solvent-screening and co-crystal screening for drug development with COSMO-RS

A Klamt

Author Affiliations

COSMOlogic GmbH&CoKG, Leverkusen and Inst. of Phys. and Theoretical Chemistry, University of Regensburg, Germany

Journal of Cheminformatics 2012, 4(Suppl 1):O14  doi:10.1186/1758-2946-4-S1-O14


The electronic version of this article is the complete one and can be found online at: http://www.jcheminf.com/content/4/S1/O14


Published:1 May 2012

© 2012 Klamt; licensee BioMed Central Ltd.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Oral presentation

Bringing active pharmaceutical or agrochemical ingredients (APIs) in solution often is the most demanding step in pharmaceutical and agrochemical development. The COSMO-RS method, which has been originally developed by the author during his 12 years at Bayer, is a unique combination of quantum chemical information and liquid phase thermodynamics and currently is proven to be the most accurate method for predicting the free energy of molecules in solution. Based on COSMO-RS theory the COSMOtherm suite of software tools is able to address a broad range of important aspects of solubilization and thus is an ideally suited toolset for rational solubilization development:

- Solvent screening, including mixtures and variable temperatures

- logP, logD and pKa prediction, general multi-phase distribution

- conformational preference and tautomer trends in solution

- Co-crystal screening based on mixing enthalpy

- solubility in micellar systems

- solvent-dependent free energy of crystal faces