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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p$K_a$, and cyclohexane–water log D
We predict cyclohexane–water distribution coefficients (log D7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the “embedded cluster reference interaction site model” (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partitio...
| Autores principales: | , , , , , , , |
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| Lenguaje: | eng |
| Publicado: |
2016
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| Materias: | |
| Acceso en línea: | https://dx.doi.org/10.1007/s10822-016-9939-7 http://cds.cern.ch/record/2258358 |