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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
Open accessAbstract
Earlier we showed (A. K. Ghose and G. M. Crippen,J. Med. Chem., 28, 333, 1985) the necessity of atomic physicochemical parameters in three‐dimensional receptor mapping. Here we derive more refined and widely applicable hydrophobicity parameters. Carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens are classified into 110 atom types. Among these, the hydrophobic contributions of 90 atom types have been evaluated from the log P(water‐octanol)values of 494 molecules, using the additive model and leastsquares technique. It gave a standard deviation of 0.347, a correlation coefficient of 0.962, and an explained variance of 0.908. These atomic values were used to predict the log P values of 69 compounds. The predicted values showed a standard deviation of 0.404 and a correlation coefficient of 0.896. This work has been compared with more conventional approaches.
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Citations
Cited by
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
Orozco, M., & Luque, F. J. (2000) · Chemical Reviews · doi:10.1021/cr990052a · Cited by 622
Factors Contributing to Aromatic Stacking in Water: Evaluation in the Context of DNA
Guckian, K. M., Schweitzer, B. A., Ren, R. X.-F., Sheils, C. J., Tahmassebi, D. C., & Kool, E. T. (2000) · Journal of the American Chemical Society · doi:10.1021/ja9934854 · Cited by 434
Tice, C. M. (2001) · Pest Management Science · doi:10.1002/1526-4998(200101)57:1<3::aid-ps269>3.0.co;2-6 · Cited by 306
Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications
Gaillard, P., Carrupt, P.-A., Testa, B., & Boudon, A. (1994) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00119860 · Cited by 280
BACE1 inhibitory effects of lavandulyl flavanones from Sophora flavescens
Hwang, E. M., Ryu, Y. B., Kim, H. Y., Kim, D.-G., Hong, S.-G., Lee, J. H., Curtis-Long, M. J., Jeong, S. H., Park, J.-Y., & Park, K. H. (2008) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2008.05.080 · Cited by 53
Metadata
- Authors
- Ghose, A. K., & Crippen, G. M.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1986-08
- Volume
- 7
- Issue
- 4
- Pages
- 565-577
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2133679578
- Cited by
- 627
- References
- 0
- FWCI
- 2.39
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity. https://app.cochat.ai/papers/10.1002/jcc.540070419
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- Ghose, A. K., & Crippen, G. M. (1986). Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540070419
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