D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU

Volume: 33, Issue: 12, Pages: 1071 - 1081
Published: Nov 6, 2019
Abstract
In this paper we describe our approaches to predict the binding mode of twenty BACE1 ligands as part of Grand Challenge 4 (GC4), organized by the Drug Design Data Resource. Calculations for all submissions (except for one, which used AutoDock4.2) were performed using AutoDock-GPU, the new GPU-accelerated version of AutoDock4 implemented in OpenCL, which features a gradient-based local search. The pose prediction challenge was organized in two...
Paper Details
Title
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU
Published Date
Nov 6, 2019
Volume
33
Issue
12
Pages
1071 - 1081
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