These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
4. Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). Sinnecker S; Rajendran A; Klamt A; Diedenhofen M; Neese F J Phys Chem A; 2006 Feb; 110(6):2235-45. PubMed ID: 16466261 [TBL] [Abstract][Full Text] [Related]
5. Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge. Klamt A; Diedenhofen M J Comput Aided Mol Des; 2010 Jun; 24(6-7):621-5. PubMed ID: 20376531 [TBL] [Abstract][Full Text] [Related]
6. On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS. Franke R; Hannebauer B Phys Chem Chem Phys; 2011 Dec; 13(48):21344-50. PubMed ID: 22048564 [TBL] [Abstract][Full Text] [Related]
7. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set. Klamt A; Eckert F; Reinisch J; Wichmann K J Comput Aided Mol Des; 2016 Nov; 30(11):959-967. PubMed ID: 27460058 [TBL] [Abstract][Full Text] [Related]
9. Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering. Loschen C; Klamt A J Pharm Pharmacol; 2015 Jun; 67(6):803-11. PubMed ID: 25851032 [TBL] [Abstract][Full Text] [Related]
10. COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction. Al-Maari MA; Hizaddin HF; Salleh MZM; Hayyan A J Mol Model; 2024 Feb; 30(3):73. PubMed ID: 38368310 [TBL] [Abstract][Full Text] [Related]
11. COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures. Klamt A; Eckert F; Arlt W Annu Rev Chem Biomol Eng; 2010; 1():101-22. PubMed ID: 22432575 [TBL] [Abstract][Full Text] [Related]
12. Blind prediction test of free energies of hydration with COSMO-RS. Klamt A; Diedenhofen M J Comput Aided Mol Des; 2010 Apr; 24(4):357-60. PubMed ID: 20383653 [TBL] [Abstract][Full Text] [Related]
13. Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches. Kolář M; Fanfrlík J; Lepšík M; Forti F; Luque FJ; Hobza P J Phys Chem B; 2013 May; 117(19):5950-62. PubMed ID: 23600402 [TBL] [Abstract][Full Text] [Related]
14. Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set. Reinisch J; Klamt A J Comput Aided Mol Des; 2014 Mar; 28(3):169-73. PubMed ID: 24420026 [TBL] [Abstract][Full Text] [Related]
15. Prediction of partition and distribution coefficients in various solvent pairs with COSMO-RS. Tshepelevitsh S; Hernits K; Leito I J Comput Aided Mol Des; 2018 Jun; 32(6):711-722. PubMed ID: 29846868 [TBL] [Abstract][Full Text] [Related]
16. Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. Klamt A; Eckert F; Hornig M; Beck ME; Bürger T J Comput Chem; 2002 Jan; 23(2):275-81. PubMed ID: 11924739 [TBL] [Abstract][Full Text] [Related]
17. Calculation of solvation free energies with DCOSMO-RS. Klamt A; Diedenhofen M J Phys Chem A; 2015 May; 119(21):5439-45. PubMed ID: 25635509 [TBL] [Abstract][Full Text] [Related]
18. Purely Predicting the Pharmaceutical Solubility: What to Expect from PC-SAFT and COSMO-RS? Klajmon M Mol Pharm; 2022 Nov; 19(11):4212-4232. PubMed ID: 36136040 [TBL] [Abstract][Full Text] [Related]
19. Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds. Kholod YA; Muratov EN; Gorb LG; Hill FC; Artemenko AG; Kuz'min VE; Qasim M; Leszczynski J Environ Sci Technol; 2009 Dec; 43(24):9208-15. PubMed ID: 20000511 [TBL] [Abstract][Full Text] [Related]
20. COSMOfrag: a novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry. Hornig M; Klamt A J Chem Inf Model; 2005; 45(5):1169-77. PubMed ID: 16180894 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]