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• W2000322107 abstract "Human lactate dehydrogenase-A (LDHA) is emerging as a promising anticancer target. Up to now, structure-based investigations for identifying inhibitors of this enzyme have not explicitly accounted for active site flexibility. In the present study, by combining replica exchange molecular dynamics with network and cluster analyses, we identified reliable LDHA conformations for structure-based ligand design. The selected conformations were challenged and validated by retrospective virtual screening simulations." @default.
• W2000322107 created "2016-06-24" @default.
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• W2000322107 date "2013-11-13" @default.
• W2000322107 modified "2023-10-17" @default.
• W2000322107 title "Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening" @default.
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• W2000322107 doi "https://doi.org/10.1021/ci400543y" @default.
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