Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach. - Gianluca Palermo; Gianmarco Accordi; Davide Gadioli; Emanuele Vitali; Cristina Silvano; Bruno Guindani; Danilo Ardagna; Andrea Rosario Beccari; Domenico Bonanni; Carmine Talarico; Filippo Lunghini; Jan Martinovic; et al. (CF, 2023)

Domain-Specific Energy Modeling for Drug Discovery and Magnetohydrodynamics Applications. - Lorenzo Carpentieri; Marco D'Antonio; Kaijie Fan; Luigi Crisci; Biagio Cosenza; Federico Ficarelli; Daniele Cesarini; Gianmarco Accordi; Davide Gadioli; Gianluca Palermo; Peter Thoman; Philip Salzmann; et al. (SC Workshops, 2023)

Improving computation efficiency using input and architecture features for a virtual screening application. - Gianmarco Accordi; Emanuele Vitali; Davide Gadioli; Luigi Crisci; Biagio Cosenza; Mauro Bisson; Massimiliano Fatica; Andrea Beccari; Gianluca Palermo (CoRR, 2023)

LIGATE - LIgand Generator and portable drug discovery platform AT Exascale. - Gianluca Palermo; Gianmarco Accordi; Davide Gadioli; Yuedong Zhang; Emanuele Vitali; Bruno Guindani; Danilo Ardagna; Cristina Silvano; Andrea Rosario Beccari; Domenico Bonanni; Carmine Talarico; Filippo Lunghini; et al. (CF (Companion), 2024)

ZSMILES: An Approach for Efficient SMILES Storage for Random Access in Virtual Screening. - Gianmarco Accordi; Davide Gadioli; Giorgio Seguini; Andrea Rosario Beccari; Gianluca Palermo (IPDPS (Workshops), 2024)

Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study. - Gianmarco Accordi; Davide Gadioli; Gianluca Palermo; Luigi Crisci; Lorenzo Carpentieri; Biagio Cosenza; Andrea Rosario Beccari (IWOCL, 2024)

An Experimental Approach to Quantum Molecular Docking. - Giacomo Lancellotti; Gianmarco Accordi; Gianluca Palermo (QCE, 2024)

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 (Future Gener. Comput. Syst., 2024)

GPU-optimized approaches to molecular docking-based virtual screening in drug discovery: A comparative analysis. - Emanuele Vitali; Federico Ficarelli; Mauro Bisson; Davide Gadioli; Gianmarco Accordi; Massimiliano Fatica; Andrea Rosario Beccari; Gianluca Palermo (J. Parallel Distributed Comput., 2024)

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 (J. Supercomput., 2024)

Harnessing quality-throughput trade-off in scoring functions for extreme-scale virtual screening campaigns. - Yuedong Zhang; Gianmarco Accordi; Davide Gadioli; Gianluca Palermo (Future Gener. Comput. Syst., 2025)