Prediction of physicochemical parameters by atomic contributions

  • Wildman S
  • Crippen G
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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.
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.

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Authors

  • Scott A. Wildman

  • Gordon M. Crippen

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