MEGDTA: multi-modal drug-target affinity prediction based on protein three-dimensional structure and ensemble graph neural network - Hou, Zhanwei; Li, Yijun; Zhai, Haixia; Luo, Junwei; Ding, Yulian; Pan, Yi (BMC genomics, 2025)
Keywords: Accuracy; Affinity; Algorithms; Amino acid sequence; Amino acids; Analysis; Animal Genetics and Genomics; Biomedical and Life Sciences; Comparative studies; Computational Biology - methods; Deep learning; Differential thermal analysis; Drug development; Drug therapy; Drug-target affinity; Ensemble graph neural network; FDA approval; Feature extraction; Genetic aspects; Graph feature spaces; Graph Neural Networks; Graphical representations; Graphs; Kinases; Life Sciences; Ligands; Long short-term memory; Machine learning; Mathematical models; Methods; Microarrays; Microbial Genetics and Genomics; Molecular structure; Neural networks; Neural Networks, Computer; Pharmacology, Experimental; Physiological aspects; Plant Genetics and Genomics; Prediction models; Protein Conformation; Protein structure; Proteins; Proteins - chemistry; Proteins - metabolism; Proteomics; Residues; Simulation; Software; Source code; Three-dimensional structure of protein; China; Three-dimensional structure of protein; Drug-target affinity; Ensemble graph neural network; Graph feature spaces