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The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory
Results are reported for octanol–water partition coefficients (log P) of the neutral states of drug-like molecules provided during the SAMPL6 (Statistical Assessment of Modeling of Proteins and Ligands) blind prediction challenge from applying the “embedded cluster reference interaction site model”...
Guardat en:
| Publicat a: | J Comput Aided Mol Des |
|---|---|
| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Springer International Publishing
2020
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7125249/ https://ncbi.nlm.nih.gov/pubmed/31981015 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00283-4 |
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