Drug design | Medicinal Chemistry Geometric Deep Learning for Structure-Based Ligand Design. January 1, 2024
Biomedical imaging | Drug design | Molecular Biology Dual-View Learning Based on Images and Sequences for Molecular Property Prediction. December 28, 2023
Cancer Research | Drug design | Pharmacology Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A receptor antagonists. December 22, 2023
Bioinformatics | Drug design | Pharmacology Bayesian Optimization in the Latent Space of a Variational Autoencoder for the Generation of Selective FLT3 Inhibitors. December 19, 2023
Bioinformatics | Drug design | Structural Biology Multi-domain and complex protein structure prediction using inter-domain interactions from deep learning. December 1, 2023
Chemistry | Drug design | Pharmacology A flexible data-free framework for structure-based drug design with reinforcement learning. November 16, 2023
Bioinformatics | Drug design | Proteomics ComplexQA: a deep graph learning approach for protein complex structure assessment. November 6, 2023
Drug design | Machine Learning | Quantum computing Binding affinity predictions with hybrid quantum-classical convolutional neural networks. October 20, 2023
Bioinformatics | Computer Science | Drug design | Pharmacology ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks. October 4, 2023
Computational Biology | Computational Chemistry | Drug design Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph. September 1, 2023
Biochemistry | Drug design | Pharmacology Unraveling effective extracellular signal-regulated kinase 2 inhibitors: a drug design strategy enhanced by in-depth analyses. August 16, 2023
Artificial Intelligence | Drug design | Medicinal Chemistry The Hitchhiker’s Guide to Deep Learning Driven Generative Chemistry. July 19, 2023