GNINA 1.3: the next increment in molecular docking with deep learning.
J. Cheminformatics, December, 2025
DLA-Future: A Task-Based Linear Algebra Library Which Provides a GPU-Enabled Distributed Eigensolver.
Proceedings of the Asynchronous Many-Task Systems and Applications, 2024
Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review.
Frontiers Bioinform., 2022
Learning protein-ligand binding affinity with atomic environment vectors.
J. Cheminformatics, 2021
GNINA 1.0: molecular docking with deep learning.
J. Cheminformatics, 2021
spyrmsd: symmetry-corrected RMSD calculations in Python.
J. Cheminformatics, 2020