Solvation in octanol: Parametrization of the continuum MST model

Journal of Computational Chemistry

Volumn 22, Issue 11, 2001, Pages 1180-1193

  Curutchet, Carles ^a   Orozco, Modesto ^a   Luque, F Javier ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Continuum MST model; Octanol

Indexed keywords

EID: 0035425603     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1076     Document Type: Article

References (12)

1. Carrupt, P.; Testa, B.; Gaillard, P. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D., Eds.; Wiley-VCH: New York, 1997; p. 241, vol. 11.
2. Sangster, J. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry; Wiley: Chichester, 1997.
3. Hansch, C; Leo, A. Exploring QSAR Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, DC, 1995.
4. Martin, Y. C. Quantitative Drug Design: A Critical Introduction; Marcel Dekker: New York, 1978.
5. Pliska, V.; Testa, B.; van de Waterbeemd, H., Eds. Lipophilicity in Drug Action and Toxicology; VCH: Weinheim, 1996.
6. Ren, S.; Das, A.; Lien, E. J. J. Drug Target 1996, 4, 103.
7. Abraham, M. H.; Platts, J. A.; Hersey, A.; Leo, A. J.; Taft, R. W. J Pharm Sci 1999, 88, 670.
8. Shih, P.; Pedersen, L. G.; Gibbs, P. R.; Wolfenden, R. J Mol Biol 1988, 280, 421.
9. Young, R. C.; Mitchell, R. C.; Brown, T. H.; Ganellin, C. R.; Griffiths, R.; Jones, M.; Rana, K. K.; Saunders, D.; Smith, I. R.; Sore, N. E.; Wilhs, T. J. J Med Chem 1988, 31, 656.
10. Hansch, C.; Fujita, T. J Am Chem Soc 1964, 86, 1616.
11. Leo, A.; Hansch, C.; Elkins, D. Chem Rev 1971, 71, 525.
12. Hansch, C.; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.