Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10

Accurate prediction of absolute protein–ligand binding free energy could considerably enhance the success rate of structure-based drug design but is extremely challenging and time-consuming. Free energy perturbation (FEP) has been proven reliable but is limited to prediction of relative binding free...

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Veröffentlicht in:	Journal of medicinal chemistry 2019-02, Vol.62 (4), p.2099-2111
Hauptverfasser:	Li, Zhe, Huang, Yiyou, Wu, Yinuo, Chen, Jingyi, Wu, Deyan, Zhan, Chang-Guo, Luo, Hai-Bin
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Animals Binding Sites Drug Design Enzyme Inhibitors - chemistry Enzyme Inhibitors - metabolism Humans Ligands Molecular Dynamics Simulation Phosphoric Diester Hydrolases - chemistry Phosphoric Diester Hydrolases - metabolism Protein Binding Rats Thermodynamics
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