G-PLIP: Knowledge graph neural network for structure-free protein-ligand bioactivity prediction
Simon Crouzet, Anja Maria Lieberherr, Kenneth Atz, Tobias Nilsson, Lisa Sach-Peltason, Alex T. Müller, Matteo Dal Peraro, Jitao David Zhang
The paper introduces a graph neural network for predicting protein-ligand interactions without structural data, achieving competitive performance using representation learning.
Computational and Structural Biotechnology Journal · Jul 5, 2024Peer-reviewedBioinformatics