ArticleJournal of computer-aided molecular design2016
Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules.
Article in Journal of computer-aided molecular design, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.Journal of chemical and engineering data · 2017Article
- The influence of hydrogen bonding on partition coefficients.Journal of computer-aided molecular design · 2017Article
- Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.Journal of computer-aided molecular design · 2016Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The performance of the extended solvent-contact model has been addressed in the SAMPL5 blind prediction challenge for distribution coefficient (LogD) of drug-like molecules with respect to the cyclohexane/water partitioning system. All the atomic parameters defined for 41 atom types in the solvation free energy function were optimized by operating a standard genetic algorithm with respect to water and cyclohexane solvents. In the parameterizations for cyclohexane, the experimental solvation free energy (ΔG
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