HaPPy: Harnessing the wisdom from multi-perspective graphs for protein-ligand binding affinity prediction

Gathering information from multi-perspective graphs is an essential issue for many applications especially for protein-ligand binding affinity prediction. Most of traditional approaches obtained such information individually with low interpretability. In this paper, we harness the rich information from multi-perspective graphs with a general model, which abstractly represents protein-ligand complexes with better interpretability while achieving excellent predictive performance. In addition, we specially analyze the protein-ligand binding affinity problem, taking into account the heterogeneity of proteins and ligands. Experimental evaluations demonstrate the effectiveness of our data representation strategy on public datasets by fusing information from different perspectives. Copyright © 2023 Association for the Advancement of Artifcial Intelligence (www.aaai.org). All rights reserved.