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A New Atom-Additive Method for Calculating Partition Coefficients
Abstract
A new method is presented for the calculation of partition coefficients of solutes in octanol/water. Our algorithm, XLOGP, is based on the summation of atomic contributions and includes correction factors for some intramolecular interactions. Using this method, we calculate the log P of 1831 organic compounds and analyze the derived parameters by multivariate regression to generate the final model. The correlation coefficient for fitting this training database is 0.968, and the standard deviation is 0.37. The result shows that our method for log P estimation is applicable to quantitative structure−activity relationship studies and gives better results than other more complicated atom-additive methods.
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Cites
p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure
Hansch, C., & Fujita, T. (1964) · Journal of the American Chemical Society · doi:10.1021/ja01062a035 · Cited by 2,313
HANSCH, C., MALONEY, P. P., FUJITA, T., & MUIR, R. M. (1962) · Nature · doi:10.1038/194178b0 · Cited by 1,056
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Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Polykovskiy, D., Zhebrak, A., Sanchez-Lengeling, B., Golovanov, S., Tatanov, O., Belyaev, S., Kurbanov, R., Artamonov, A., Aladinskiy, V., Veselov, M., et al. (2020) · Frontiers in Pharmacology · doi:10.3389/fphar.2020.565644 · Cited by 849
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Metadata
- Authors
- Wang, R., Fu, Y., & Lai, L.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-05-01
- Volume
- 37
- Issue
- 3
- Pages
- 615-621
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W1973428197
- Cited by
- 420
- References
- 2
- FWCI
- 7.60
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wang, R., Fu, Y., & Lai, L. (1997). A New Atom-Additive Method for Calculating Partition Coefficients. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci960169p
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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