Theoretical Model of EphA2-Ephrin A1 Inhibition.
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ABSTRACT:
SUBMITTER: Jedwabny W
PROVIDER: S-EPMC6099714 | biostudies-literature | 2018 Jul
REPOSITORIES: biostudies-literature
Publications
Theoretical Model of EphA2-Ephrin A1 Inhibition.
Jedwabny Wiktoria W Lodola Alessio A Dyguda-Kazimierowicz Edyta E
Molecules (Basel, Switzerland) 20180711 7
This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors of this protein⁻protein interaction (PPI) against common empirical descriptors. We show that, although limited to compounds with similar solvation energy, the ab initio model is able to rank the set of selected inhibitors more effectively than empiric ...[more]
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