Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
@article{Ghose1986AtomicPP, title={Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity}, author={A. Ghose and G. Crippen}, journal={Journal of Computational Chemistry}, year={1986}, volume={7} }
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… CONTINUE READING
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- 1994
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References
SHOWING 1-10 OF 10 REFERENCES
Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 1985
- 65
- PDF
General distance geometry three-dimensional receptor model for diverse dihydrofolate reductase inhibitors.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 1984
- 27
Geometrically feasible binding modes of a flexible ligand molecule at the receptor site
- Mathematics
- 1985
- 35