Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.

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作者： Léa,El Khoury ^[1] ; Diogo,Santos-Martins ^[2] ; Sukanya,Sasmal ^[1] ; Jérôme,Eberhardt ^[2] ; Giulia,Bianco ^[2] ; Francesca Alessandra,Ambrosio ^[2] ; Leonardo,Solis-Vasquez ^[3] ; Andreas,Koch ^[4] ; Stefano,Forli ^[4] ; David L,Mobley ^[5]

作者单位： Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, USA. ^[1] Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA, 92037-1000, USA. ^[2] Department of Health Sciences, "Magna Græcia" University of Catanzaro, Campus "S. Venuta", Viale Europa, 88100, Catanzaro, Italy. ^[3] Embedded Systems and Applications Group, Technische Universität Darmstadt, Darmstadt, Germany. ^[4] Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA, 92037-1000, USA. forli@scripps.edu. ^[5] Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, USA. dmobley@mobleylab.org. ^[6] Department of Chemistry, University of California, Irvine, 147 Bison Modular, Irvine, CA, 92697, USA. dmobley@mobleylab.org. ^[7]

关键词 AutoDock Docking MM-GBSA Scoring functions