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
Pharmaceuticals Exploring the Artificial Intelligence and Machine Learning Models in the Context of Drug Design Difficulties and Future Potential for the Pharmaceutical Sectors. October 1, 2023
Bioinformatics | Drug Discovery | Pharmacology ML-PLIC: a web platform for characterizing protein-ligand interactions and developing machine learning-based scoring functions. September 22, 2023
Artificial Intelligence | Bioinformatics | Pharmacology Artificial intelligence for natural product drug discovery. September 11, 2023
Drug Discovery | Machine Learning | Molecular Biology Equivariant Graph Neural Networks for Toxicity Prediction. September 10, 2023
Bioinformatics | Pharmacology Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects. September 7, 2023
Computational Chemistry | Pharmaceutical Sciences Examining multi-objective deep reinforcement learning frameworks for molecular design. August 6, 2023
Bioinformatics | Computational Biology | Pharmaceutical Sciences DCAMCP: A deep learning model based on capsule network and attention mechanism for molecular carcinogenicity prediction. August 1, 2023
Bioinformatics | Drug Discovery | Pharmacology Profiling Chemobiological Connection between Natural Product and Target Space Based on Systematic Analysis. July 29, 2023
Bioinformatics | Drug Discovery | Pharmacology StackCPA: A stacking model for compound-protein binding affinity prediction based on pocket multi-scale features. July 26, 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
Biochemistry | Pharmacology Motif2Mol: Prediction of New Active Compounds Based on Sequence Motifs of Ligand Binding Sites in Proteins Using a Biochemical Language Model. May 27, 2023