Hit Identification and Binding Mode Predictions by Rigorous Free Energy Simulations
نویسندگان
چکیده
منابع مشابه
Hit identification and binding mode predictions by rigorous free energy simulations.
The identification of lead molecules using computational modeling often relies on approximate, high-throughput approaches, of limited accuracy. We show here that, with a methodology we recently developed, it is possible to predict the relative binding free energies of structurally diverse ligands of the estrogen receptor-alpha using a rigorous statistical thermodynamics approach. Predictions ob...
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ژورنال
عنوان ژورنال: Journal of Medicinal Chemistry
سال: 2008
ISSN: 0022-2623,1520-4804
DOI: 10.1021/jm800524s