EMMC case study: COSMOlogic and Bayer Technology Services
- Isomer mixture with nearly identical boiling points
- Identification of solvents for extractive distillation
- Virtual screening with COSMOtherm
- Lab determination only for leads from virtual screening
- Savings of several million Euros per year
"A screening methodology was established which enables a closer integration of scientific and
business considerations with evident business benefits resulting from faster and better decisions."
Please see the full report at the EU webpages.
2016: Best contribution to the SAMPL5 challenge on water/cyclohexane partioning of 53 drug-like molecules.
COSMOthem performed best in deviation and overall correlation to experimental results, see publication.
2014: Best contribution to the SAMPL4 challenge on host guest association free energy for the CB7-host by R. Sure, J. Antony and S. Grimme using D3 dispersion, TURBOMOLE and COSMOtherm, see publication.
2010: Winner of the 6th Industrial Fluid Property Simulation Challenge on predicting the temperature dependce, see publication.
2009: Best contribution to the SAMPL2 challenge on blind prediction of hydration free energy, see publication.
2008: 1st and 2nd rank in the 5th Industrial Fluid Property Simulation Challenge, see publication
2002: Winner of the 1st Industrial Fluid Property Simulation Challenge
2012: Andreas receives the 2012 EFCE Distinguished Lecture Award in Thermodynamics and Transport Properties
"I find almost daily confirmation that helping research, development and production people to understand solubility issues can transform their ability to develop new products and solve real-world problems.
Hansen Solubility Parameters are excellent for providing general insights into solubility, but for those who need a deeper understanding or more powerful predictions, I recommend the tools from COSMOlogic, which are based on a more powerful thermodynamic and quantum mechanical approach, known as COSMO-RS."
Professor Steven Abbott
TCNF, coauthor of the HSPiP package that implements practical solubility thinking based on Hansen Solubility Parameters
"With the help of COSMOtherm we succeeded in finding a replacement solvent in a chemical process, which now saves about 1 Mio. EUROs per year in a plant."
Prof. Dr. Ralf Dohrn
Bayer Technology Services GmbH
Thermophysical Properties Dept.
"From my own experience and from the feedback of colleagues I know that people like COSMOtherm very much. I personally even tend to trust COSMOtherm results more than experimental data in many situations. Your COSMOtherm is an excellent tool. Congratulations!"
Dr. Peter Margl
Corporate R&D Dow Chemical
"Morphochem uses the COSMOsim for both evolutionary ligand based target focused library design and MedChem lead optimization. The usefulness and reliability of COSMOsim has been proven in a variety of in-house projects and external collaborations. Morphochem uses furthermore COSMOsim and COSMOtherm in combination for the multiparametric optimization of pharmacologically relevant physico-chemical molecular properties like aqueous solubility and various partition coefficients."
Dr. Michael Thormann
Head of Molecular Modelling
Morphochem AG (now: Origenis GmbH)
"Let me tell you that your method COSMO-RS is very useful in our practical industrial researches and developments. My colleagues and myself are always using it for industrial problems with surprise to the quality of COSMO-RS !
As a quantum chemist, not only from the practical point of view, but also from a healthiness of the theory, I trust only a few methods for solvation problems. For our industrial problems, your COSMO-RS is the best method among available tools."
Dr. Shin Nakamura
General Laboratory Manager
Computational Science Laboratory Mitsubishi Chemical Group
"The COSMO-RS method provides a very efficient approach to thermodynamic data of liquid mixtures. Especially its universal applicability to almost the entire molecular chemistry makes it to an important research tool. In BASF the potential of this method was recognized very early, and as a consequence we have supported the implementation of COSMO in the highly efficient quantum chemistry program TURBOMOLE.
Meanwhile COSMO and COSMO-RS are routinely used in molecular modeling and they are applied to many areas of research and process development."
Dr. Ansgar Schäfer
BASF Computational Chemistry
"COSMO-RS yields reliable predictions for the partition coefficients in liquid-liquid systems and can compete with group contribution methods in this field of application. Because of its sound physical basis and in contrast to group contribution methods COSMO-RS gives a deeper insight into the thermodynamic properties and allows a rough estimation of mixture properties based on the pure components σ-profiles. This distinctive feature allows it to be used for the systematic selection of solvents in process technology, or even for their design."
Robert Franke, Jörg Krissmann, Ralf Janowsky, Udo Peters, Gerda Grund
"We are using the COSMOquick software meanwhile as a routine procedure to quickly screen solvents for solubility experiments and to pre-screen potential cofomers for cocystal screening. "
Citations from papers and books
"We used the computational software COSMOtherm. The choice of COSMOtherm among a plethora of free and commercial computational tools available today for logP/logD calculations was justified by two reasons: (1) unlike most logP calculators, it uses the three-dimensional structure of the molecules, and (2) COSMOtherm allows calculation of logP values in non-octanol/water systems. Furthermore, COSMOtherm is the only commercial a priori (not restricted by the availability of experimental data) method available today."
M, Shalaeva, G. Caron, Y. A. Abramov, T. N. O’Connell, M. S. Plummer, G. Yalamanchi, K. A. Farley, G. H. Goetz, L. Philippe, and M. J. Shapiro
"Integrating Intramolecular Hydrogen Bonding (IMHB) Considerations in Drug Discovery Using ΔlogP As a Tool" J. Med. Chem., 2013, 56 (12), pp 4870–4879 DOI: 10.1021/jm301850m
Chapter 10.3.3.3: "A major benefit of the COSMO-RS thermodynamic model over GCMs is its consideration of longer range molecular interactions such as hydrogen bonding. One of the main advantages of COSMO-RS is that it can be used to predict phase equilibria in systems where the UNIFAC interaction parameters are not available."
Liquid–Liquid Extraction for Process Development in the Pharmaceutical Industry
I. F. MCCONVEYa AND P. NANCARROWb
(a) AstraZeneca, Pharmaceutical Development, Charterway, Silk Road Business Park, Macclesfield, Cheshire, SK10 2NA, UK;
(b) School of Chemistry and Chemical Engineering, Queen’s University Belfast, Stranmillis Road, Belfast, BT9 5AG, Northern Ireland, UK
"Within the last years the Conductor like Screening Model for Real Solvents (COSMO-RS) has been established to predict complex properties of liquid systems. In this process, data from quantum chemical calculations are fed into the thermodynamic model. While only few empirical parameters are required due to the use of quantum chemical information, the method still allows for predictions for unusual substances. Klamt et al. demonstrated the power of their approach in a blind test for the prediction of Cyclohexane/Water distribution coefficients: their contribution delivered the most accurate distribution coefficients of the submitted 76 methods and the overall best results for the 53 tested substances."
Translated from “MK, Nachrichten aus der Chemie, 10, 2016, p. 944”