Léa El Khoury
6PUBLICATIONS
18CO-AUTHORS
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Publications (6)
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|Apr 18, 2022
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation.Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin
|Dec 10, 2021
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site.Léa El Khoury, David L Mobley, Dongmei Ye
|Oct 20, 2021
Temperature artifacts in protein structures bias ligand-binding predictions.Shanshan Y C Bradford, Léa El Khoury, Yunhui Ge
|Jan 04, 2021
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations.Martin Amezcua, Léa El Khoury, David L Mobley
|Nov 30, 2019
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.Sukanya Sasmal, Léa El Khoury, David L Mobley
|Nov 07, 2019
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal
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Frequent Collaborators
5 joint publications
David L Mobley
2 joint publications
Sukanya Sasmal
1 joint publications
Diogo Santos-Martins
1 joint publications
Andreas Koch
1 joint publications
Stefano Forli
1 joint publications
Martin Amezcua
1 joint publications
Shanshan Y C Bradford
1 joint publications
Yunhui Ge
1 joint publications
Meghan Osato
1 joint publications
Marcus Fischer
