Molecular Docking

Addressing docking pose selection with structure-based deep learning: Recent advances, challenges and opportunities

Molecular docking is a widely used technique in drug discovery to predict the binding mode of a given ligand to its target. However, …

Serena Vittorio, Filippo Lunghini, Pietro Morerio, Davide Gadioli, Sergio Orlandini, Paulo Silva, Null Jan Martinovic, Alessandro Pedretti, Domenico Bonanni, Alessio Del Bue, Gianluca Palermo, Giulio Vistoli, Andrea R. Beccari

Enabling performance portability on the LiGen drug discovery pipeline

Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Gianluca Palermo, Andrea Rosario Beccari

Out of kernel tuning and optimizations for portable large-scale docking experiments on GPUs

Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Luigi Crisci, Biagio Cosenza, Andrea Beccari, Gianluca Palermo

EXSCALATE: An Extreme-Scale Virtual Screening Platform for Drug Discovery Targeting Polypharmacology to Fight SARS-CoV-2

D. Gadioli, E. Vitali, F. Ficarelli, C. Latini, C. Manelfi, C. Talarico, C. Silvano, C. Cavazzoni, G. Palermo, A. R. Beccari

An extreme-scale virtual screening platform for drug discovery

Virtual screening is one of the early stages that aims to select a set of promising ligands from a vast chemical library. Molecular …

Davide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Andrea. R. Beccari, Gianluca Palermo