Zobrazeno 1 - 1
of 1
pro vyhledávání: '"Esther Leah Schoenbrun"'
Autor:
Aviva Schiffmiller, Chaya S. Rapp, Matthew P. Jacobson, Esther Leah Schoenbrun, Chakrapani Kalyanaraman
Publikováno v:
Journal of chemical information and modeling. 51(9)
We introduce the "Prime-ligand" method for ranking ligands in congeneric series. The method employs a single scoring function, the OPLS-AA/GBSA molecular mechanics/implicit solvent model, for all stages of sampling and scoring. We evaluate the method
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3295e876a9ba13181f29237786deeb7e
https://pubmed.ncbi.nlm.nih.gov/21780805
https://pubmed.ncbi.nlm.nih.gov/21780805
