Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

  title={Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity},
  author={Arup K. Ghose and Gordon M. Crippen},
  journal={Journal of Computational Chemistry},
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… 
Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions
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