2 citations · 7 across the 4 of their papers we have counts for
Showing physics.bio-phShow all
3 papers · 1 filter
physics.bio-ph2024
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction Tasks
Yingze Wang, Kunyang Sun, Jie Li +4
Development of scoring functions (SFs) used to predict protein-ligand binding energies requires high-quality 3D structures and binding assay data for training and testing their par…
physics.bio-ph2023
Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction
Jie Li, Xingyi Guan, Oufan Zhang +4
The majority of machine learning scoring functions used in drug discovery for predicting protein-ligand binding poses and affinities have been trained on the PDBBind dataset. Howev…
physics.bio-ph2022★ 2 cited
Learning Correlations between Internal Coordinates to improve 3D Cartesian Coordinates for Proteins
Jie Li, Oufan Zhang, Seokyoung Lee +5
We consider a generic representation problem of internal coordinates (bond lengths, valence angles, and dihedral angles) and their transformation to 3-dimensional Cartesian coordin…