A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction

no code implementations • 9 Jul 2021 • Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang

These results suggest that point clouds derived from the PDBbind datasets are useful to evaluate the performance of 3D point clouds-centered deep learning algorithms, which could learn critical protein-ligand interactions from natural evolution or medicinal chemistry and have wide applications in studying protein-ligand interactions.

Drug Discovery Protein-Ligand Affinity Prediction

ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning

no code implementations • 17 Apr 2021 • Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang

At the same time, we evaluated the performance of a variety of existing scoring functions in combination with ResAtom-Score in the absence of experimentally-determined conformations.

Molecular Docking Protein-Ligand Affinity Prediction