Drug design | Pharmacology ArkDTA: attention regularization guided by non-covalent interactions for explainable drug-target binding affinity prediction. June 30, 2023
Biochemistry | Drug design | Pharmacology LS-MolGen: Ligand-and-Structure Dual-Driven Deep Reinforcement Learning for Target-Specific Molecular Generation Improves Binding Affinity and Novelty. June 21, 2023
Bioinformatics | Drug design | Pharmacology PLANET: A Multi-objective Graph Neural Network Model for Protein-Ligand Binding Affinity Prediction. June 15, 2023
Computational Chemistry | Drug design | Pharmaceutical Sciences cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular Generation. June 10, 2023
Chemoinformatics | Drug design | Pharmaceutical Sciences Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation. June 7, 2023
Drug design | Genomics | Microbiology | Proteomics | Vaccine Development Unlocking the microbial studies through computational approaches: how far have we reached? March 15, 2023
Artificial Intelligence | Drug design | Pharmaceutical Chemistry UnCorrupt SMILES: a novel approach to de novo design. February 15, 2023
Bioinformatics | Drug design | Pharmacology Protein-ligand binding affinity prediction with edge awareness and supervised attention. January 24, 2023
Bioinformatics | Biology | Drug design MM-StackEns: A new deep multimodal stacked generalization approach for protein-protein interaction prediction. January 24, 2023
Chemistry | Drug design Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors. December 27, 2022
Bioinformatics | Drug design | Genetics | Protein Engineering Entropy and Variability: A Second Opinion by Deep Learning. December 23, 2022
Bioinformatics | Drug design | Molecular Biology | Pharmacology A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function. December 11, 2022