D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors - researchr publication

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Sukanya Sasmal, Lea El-Khoury, David L. Mobley. D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors. Journal of Computer-Aided Molecular Design, 34(2):163-177, 2020. [doi]

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