Léa El Khoury

ORCID

Publication Activity (10 Years)

Years Active: 2019-2022
Publications (10 Years): 6

Top Venues

Journal of computer-aided molecular design

Chemical science

International journal of molecular sciences

University of California Irvine

Université Pierre et Marie Curie (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of California Irvine Jul 17 2017

United States

Postdoctoral Researcher :: Department of Pharmaceutical Sciences

Education History

Université Pierre et Marie Curie Feb 02 2014 - Feb 16 2017

France

PHD :: Laboratoire de Chimie Théorique

Publications

Léa El Khoury, Zhifeng F Jing, Alberto Cuzzolin, Alessandro Deplano, Daniele Loco, Boris Sattarov, Florent Hédin, Sebastian Wendeborn, Chris Ho, Dina El Ahdab, Theo Jaffrelot Inizan, Mattia Sturlese, Alice Sosic, Martina Volpiana, Angela Lugato, Marco Barone, Barbara Gatto, Maria Ludovica Macchia, Massimo Bellanda, Roberto Battistutta, Cristiano Salata, Ivan Kondratov, Rustam Iminov, Andrii Khairulin, Yaroslav Mykhalonok, Anton Pochepko, Volodymyr Chashka-Ratushnyi, Iaroslava Kos, Stefano Moro, Matthieu Montes, Pengyu Ren, Jay W Ponder, Louis Lagardère, Jean-Philip Piquemal, Davide Sabbadin
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation. Chemical science 13 (13) (2022)
Shanshan Y C Bradford, Léa El Khoury, Yunhui Ge, Meghan Osato, David L Mobley, Marcus Fischer
Temperature artifacts in protein structures bias ligand-binding predictions. Chemical science 12 (34) (2021)
Martin Amezcua, Léa El Khoury, David L Mobley
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations. Journal of computer-aided molecular design 35 (1) (2021)
Léa El Khoury, David L Mobley, Dongmei Ye, Susan L B Rempe
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site. International journal of molecular sciences 22 (23) (2021)
Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérôme Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David L Mobley
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4. Journal of computer-aided molecular design 33 (12) (2019)
Sukanya Sasmal, Léa El Khoury, David L Mobley
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors. Journal of computer-aided molecular design 34 (2) (2019)

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Publication Activity (10 Years)

Top Topics

Top Venues

Léa El Khoury