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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. (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), pp. 1011-1020. Springer, ISSN 0920-654X,
DOI: 10.1007/s10822-019-00240-w,
[Article]

Item Type: Article
Erschienen: 2019
Creators: 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.
Title: Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
Language: English
Journal or Publication Title: Journal of Computer-Aided Molecular Design
Journal volume: 33
Number: 12
Publisher: Springer
Divisions: 20 Department of Computer Science
20 Department of Computer Science > Embedded Systems and Applications
Date Deposited: 22 Dec 2020 12:39
DOI: 10.1007/s10822-019-00240-w
Official URL: https://link.springer.com/article/10.1007%2Fs10822-019-00240...
Additional Information:

Special Issue: Drug Design Data Resource: Grand Challenge 4 - Part 1

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