Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.
Lea El-KhouryDiogo Santos-MartinsSukanya SasmalJérôme EberhardtGiulia BiancoFrancesca Alessandra AmbrosioLeonardo Solis-VasquezAndreas KochStefano ForliDavid L. MobleyPublished in: J. Comput. Aided Mol. Des. (2019)