Artikel

Santos-Martins, Diogo ; Solis-Vasquez, Leonardo ; Tillack, Andreas F. ; Sanner, Michel F. ; Koch, Andreas ; Forli, Stefano (2021)
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search.
In: Journal of Chemical Theory and Computation, 17 (2)
doi: 10.1021/acs.jctc.0c01006
Artikel, Bibliographie

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. (2019)
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.
In: Journal of Computer-Aided Molecular Design, 33 (12)
doi: 10.1007/s10822-019-00240-w
Artikel, Bibliographie

Santos-Martins, Diogo ; Eberhardt, Jerome ; Bianco, Giulia ; Solis-Vasquez, Leonardo ; Ambrosio, Francesca Alessandra ; Koch, Andreas ; Forli, Stefano (2019)
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU.
In: Journal of Computer-Aided Molecular Design, 33 (12)
doi: 10.1007/s10822-019-00241-9
Artikel, Bibliographie

Konferenzveröffentlichung

Solis-Vasquez, Leonardo ; Santos-Martins, Diogo ; Koch, Andreas ; Forli, Stefano (2020)
Evaluating the Energy Efficiency of OpenCL-accelerated AutoDock Molecular Docking.
28th Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP 2020). Västerås, Sweden (11.03.2020-13.03.2020)
doi: 10.1109/PDP50117.2020.00031
Konferenzveröffentlichung, Bibliographie