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Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
El Khoury, Léa, Santos-Martins, Diogo, Sasmal, Sukanya, Eberhardt, Jérôme, Bianco, Giulia, Ambrosio, Francesca Alessandra, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Mobley, David L.Language:
english
Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-019-00240-w
Date:
November, 2019
File:
PDF, 1.72 MB
english, 2019