45 citations · 63 across the 13 of their papers we have counts for
3 papers · 1 filter
Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers
Emanuele Triuzzi, Riccardo Mengoni, Francesco Micucci +4
Molecular docking is an essential step in the drug discovery process involving the detection of three-dimensional poses of a ligand inside the active site of the protein. In this p…
ZSMILES: an approach for efficient SMILES storage for random access in Virtual Screening
Gianmarco Accordi, Davide Gadioli, Giorgio Seguini +2
Virtual screening is a technique used in drug discovery to select the most promising molecules to test in a lab. To perform virtual screening, we need a large set of molecules as i…
A LSTM-enhanced surrogate model to simulate the dynamics of particle-laden fluid systems
Arash Hajisharifi, Rahul Halder, Michele Girfoglio +3
The numerical treatment of fluid-particle systems is a very challenging problem because of the complex coupling phenomena occurring between the two phases. Although accurate mathem…