44 citations · 55 across the 4 of their papers we have counts for
4 papers
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery
Narjes Ansari, César Feniou, Nicolaï Gouraud +13
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio mo…
Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer
Daniele Loco, Kisa Barkemeyer, Andre R. R. Carvalho +1
Demonstrating the practical utility of Noisy Intermediate-Scale Quantum (NISQ) hardware for recurrent tasks in Computer-Aided Drug Discovery is of paramount importance. We tackle t…
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
Mauro D'Arcangelo, Daniele Loco, Fresnel team +8
We introduce quantum algorithms able to sample equilibrium water solvent molecules configurations within proteins thanks to analog quantum computing. To do so, we combine a quantum…
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…