The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach
Abstract
Additive models for the estimation of Abraham's molecular descriptors R 2, π 2 H, Σα 2 H, Σβ 2 H, Σβ 2 O, and log L 16 have been developed. For five of the six descriptors, one set of 81 atom and functional group fragments is capable of reproducing experimentally derived results with correlation coefficients ranging from 0.95 to 0.99. However, one descriptor, Σα 2 H, required an entirely separate set of 51 fragments to be developed, resulting in a correlation coefficient of 0.97. Of particular importance is the speed of calculation (approximately 700 molecules/min), allowing so-called “high-throughput screening”. Several applications of this model for molecules containing intramolecular interactions are discussed.
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Cites
Abraham, M. H. (1993) · Chemical Society Reviews · doi:10.1039/cs9932200073 · Cited by 1,968
Self-citationViswanadhan, V. N., Ghose, A. K., Revankar, G. R., & Robins, R. K. (1989) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00063a006 · Cited by 1,135
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
Abraham, M. H., & McGowan, J. C. (1987) · Chromatographia · doi:10.1007/bf02311772 · Cited by 858
Self-citationLipophilicity in Drug Action and Toxicology
(1996) · Methods and Principles in Medicinal Chemistry · doi:10.1002/9783527614998 · Cited by 409
Review of ring perception algorithms for chemical graphs
Downs, G. M., Gillet, V. J., Holliday, J. D., & Lynch, M. F. (1989) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00063a007 · Cited by 186
Klopman, G., Wang, S., & Balthasar, D. M. (1992) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00009a013 · Cited by 165
Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter
Svozil, D., Ševčík, J., & Kvasnička, V. (1997) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci960347e · Cited by 28
Extended Additivity Model of Parameter log(L16)
Havelec, P., & Ševčı́k, J. (1996) · Journal of Physical and Chemical Reference Data · doi:10.1063/1.555989 · Cited by 26
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Prediction of drug solubility from structure
Jorgensen, W. L., & Duffy, E. M. (2002) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(02)00008-x · Cited by 891
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Gao, C. W., Allen, J. W., Green, W. H., & West, R. H. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.02.013 · Cited by 803
Convolutional embedding of attributed molecular graphs for physical property prediction
Coley, C. W., Barzilay, R., Green, W. H., Jaakkola, T. S., & Jensen, K. F. (2017) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.6b00601 · Cited by 470
Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry
Endo, S., & Goss, K.-U. (2014) · Environmental Science & Technology · doi:10.1021/es503369t · Cited by 302
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
Pyzer-Knapp, E. O., Suh, C., Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., & Aspuru-Guzik, A. (2015) · Annual Review of Materials Research · doi:10.1146/annurev-matsci-070214-020823 · Cited by 299
Mamy, L., Patureau, D., Barriuso, E., Bedos, C., Bessac, F., Louchart, X., Martin-laurent, F., Miege, C., & Benoit, P. (2015) · Critical Reviews in Environmental Science and Technology · doi:10.1080/10643389.2014.955627 · Cited by 177
Metadata
- Authors
- Platts, J. A., Butina, D., Abraham, M. H., & Hersey, A.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-07-23
- Volume
- 39
- Issue
- 5
- Pages
- 835-845
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W2059329439
- Cited by
- 441
- References
- 8
- FWCI
- 26.19
- Type
- journal article
- Language
- en
- Open access
- closed
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