Estimating protein-ligand interactions with geometric deep learning and mixture density models
Understanding the interactions between a ligand and its molecular target is crucial in
guiding the optimization of molecules for any in-silico drug-design workflow. Multiple …
guiding the optimization of molecules for any in-silico drug-design workflow. Multiple …
Estimating protein-ligand interactions with geometric deep learning and mixture density models
Y Kalakoti, S Gawande, D Sundar - 2023 - europepmc.org
Current machine learning-based solutions to model protein-ligand interactions lack the level
of interpretability that physics-based methods usually provide. Here, a workflow to embed …
of interpretability that physics-based methods usually provide. Here, a workflow to embed …