spyrmsd: symmetry-corrected RMSD calculations in Python. - Rocco Meli; Philip C. Biggin (J. Cheminformatics, 2020)

GNINA 1.0: molecular docking with deep learning. - Andrew T. McNutt; Paul G. Francoeur; Rishal Aggarwal; Tomohide Masuda; Rocco Meli; Matthew Ragoza; Jocelyn Sunseri; David Ryan Koes (J. Cheminformatics, 2021)

Learning protein-ligand binding affinity with atomic environment vectors. - Rocco Meli; Andrew Anighoro; Michael J. Bodkin; Garrett M. Morris; Philip C. Biggin (J. Cheminformatics, 2021)

Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review. - Rocco Meli; Garrett M. Morris; Philip C. Biggin (Frontiers Bioinform., 2022)

DLA-Future: A Task-Based Linear Algebra Library Which Provides a GPU-Enabled Distributed Eigensolver. - Raffaele Solcà; Mikael Simberg; Rocco Meli; Alberto Invernizzi; Auriane Reverdell; John Biddiscombe (WAMTA, 2024)

GNINA 1.3: the next increment in molecular docking with deep learning. - Andrew T. McNutt; Yanjing Li; Rocco Meli; Rishal Aggarwal; David Ryan Koes (J. Cheminformatics, 2025)