Theoretical Model of EphA2-Ephrin A1 Inhibition
AbstractThis 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 empirical scoring functions, aiding the design of novel compounds. View Full-Text
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Jedwabny, W.; Lodola, A.; Dyguda-Kazimierowicz, E. Theoretical Model of EphA2-Ephrin A1 Inhibition. Molecules 2018, 23, 1688.
Jedwabny W, Lodola A, Dyguda-Kazimierowicz E. Theoretical Model of EphA2-Ephrin A1 Inhibition. Molecules. 2018; 23(7):1688.Chicago/Turabian Style
Jedwabny, Wiktoria; Lodola, Alessio; Dyguda-Kazimierowicz, Edyta. 2018. "Theoretical Model of EphA2-Ephrin A1 Inhibition." Molecules 23, no. 7: 1688.
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