Léa El Khoury

Statistics

Publications

Citations

302

H-Index

Active since

2017

Affiliations

University of California, Irvine(Current)

Centre National de la Recherche Scientifique

The University of Texas at Austin

Institut Universitaire de France

Laboratoire de Chimie Théorique

Léa El Khoury is an author at University of California, Irvine specializing in medicinal chemistry, computational chemistry, and protein-ligand docking.

ORCID

Publications per year

2017–2022

Publications

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 · Journal of Computer-Aided Molecular Design · 2021 · 77 citations · Full text

Natural Sciences, Chemistry, Materials Science +14

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 et al. · Journal of Computer-Aided Molecular Design · 2019 · 75 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +16

Temperature artifacts in protein structures bias ligand-binding predictions

S.Y.C. Bradford, Léa El Khoury, Ge Yunhui et al. · Chemical Science · 2021 · 49 citations · Full text

Life Sciences, Biochemistry, Biophysics +17

Computationally driven discovery of SARS-CoV-2 M<sup>pro</sup>inhibitors: from design to experimental validation

Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin et al. · Chemical Science · 2022 · 42 citations · Full text

Pharmacy, Medicinal Chemistry, Molecular Biology +14

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 · ChemRxiv · 2020 · 19 citations · Full text

Pharmacy, Biophysics, Medicinal Chemistry +17

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