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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...

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Detalles Bibliográficos
Autores principales: Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K. Friedemann, Kast, Stefan M.
Lenguaje:eng
Publicado: 2016
Materias:
Acceso en línea:https://dx.doi.org/10.1007/s10822-016-9939-7
http://cds.cern.ch/record/2258358