spyrmsd: symmetry-corrected RMSD calculations in Python

by Rocco Meli, Philip C. Biggin
Published 2020-08-01

Learning protein-ligand binding affinity with atomic environment vectors

by Rocco Meli, Andrew Anighoro, Mike J. Bodkin, Garrett M. Morris, Philip C. Biggin
Published 2021-08-01

GNINA 1.0: molecular docking with deep learning

by Andrew T. McNutt, Paul Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, David Ryan Koes
Published 2021-06-01