Ontology highlight
ABSTRACT:
SUBMITTER: Manzoni F
PROVIDER: S-EPMC5889414 | biostudies-literature | 2018 Apr
REPOSITORIES: biostudies-literature
Manzoni Francesco F Ryde Ulf U
Journal of computer-aided molecular design 20180313 4
We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R<sup>2</sup>) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different siz ...[more]