Prediction of Physiochemical Parameters by Atomic Contributions. Wildman, S. & Crippen, G. J.~Chem.~Inf.~Comput.~Sci., 39:868--873, 1999. abstract bibtex We present a new atom type classification system for use in atom-based calculation of partition coefficient (log P) and molar refractivity (MR) designed in part to address published concerns of previous atomic methods. The 68 atomic contributions to log P have been determined by fitting an extensive training set of 9920 molecules, with r2 = 0.918 and σ = 0.677. A separate set of 3412 molecules was used for the determination of contributions to MR with r2 = 0.997 and σ = 1.43. Both calculations are shown to have high predictive ability.
@article{Wildman:1999aa,
Abstract = {We present a new atom type classification system for use in atom-based calculation of partition coefficient (log P) and molar refractivity (MR) designed in part to address published concerns of previous atomic methods. The 68 atomic contributions to log P have been determined by fitting an extensive training set of 9920 molecules, with r2 = 0.918 and σ = 0.677. A separate set of 3412 molecules was used for the determination of contributions to MR with r2 = 0.997 and σ = 1.43. Both calculations are shown to have high predictive ability.},
Author = {Wildman, S.A. and Crippen, G.M.},
Date-Added = {2007-12-11 17:01:03 -0500},
Date-Modified = {2009-05-03 11:56:47 -0400},
Journal = {J.~Chem.~Inf.~Comput.~Sci.},
Keywords = {QSAR; descriptor; logP},
Pages = {868--873},
Title = {Prediction of Physiochemical Parameters by Atomic Contributions},
Volume = {39},
Year = {1999},
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