output
20212024
most citedComputationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

44 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions

4 papers

eess.IV2024★ 5 cited

ONCOPILOT: A Promptable CT Foundation Model For Solid Tumor Evaluation

Léo Machado, Hélène Philippe, Élodie Ferreres +12

Carcinogenesis is a proteiform phenomenon, with tumors emerging in various locations and displaying complex, diverse shapes. At the crucial intersection of research and clinical pr…

cond-mat.mtrl-sci2024★ 4 cited

Impact of oxygen ordering on titanium lattice parameters

Martin S. Talla Noutack, Fabienne Amann, Sophie Nowak +6

Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic ap…

physics.chem-ph2023★ 29 cited

TREXIO: A File Format and Library for Quantum Chemistry

Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…

physics.chem-ph2021★ 44 cited

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

L. El Khoury, Z. Jing, A. Cuzzolin +32

We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease (M) inhibitors whose potency range from mM for initial non-covalent ligands to sub-$μ…