Oncology | Pharmacology Docking Score ML: Target-Specific Machine Learning Models Improving Docking-Based Virtual Screening in 155 Targets. July 3, 2024
Chemistry | Data Science | Materials Science Accelerating Polymer Discovery with Uncertainty-Guided PGCNN: Explainable AI for Predicting Properties and Mechanistic Insights. July 2, 2024
Bioinformatics | Computational Biology | Genetics CapsEnhancer: An Effective Computational Framework for Identifying Enhancers Based on Chaos Game Representation and Capsule Network. July 1, 2024
Chemistry | Pharmaceutical Sciences QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. July 1, 2024
Chemistry | Pharmaceutical research Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning. June 28, 2024
Computer Science | Drug Discovery Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. June 28, 2024
Bioinformatics | Immunology TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides. June 26, 2024
Chemistry | Pharmaceutical Sciences Highly Accurate and Explainable Predictions of Small-Molecule Antioxidants for Eight In Vitro Assays Simultaneously through an Alternating Multitask Learning Strategy. June 18, 2024
Bioinformatics | Pharmacology MDF-DTA: A Multi-Dimensional Fusion Approach for Drug-Target Binding Affinity Prediction. June 18, 2024
Artificial Intelligence | Bioinformatics | Oncology Advancing Peptide-Based Cancer Therapy with AI: In-Depth Analysis of State-of-the-Art AI Models. June 14, 2024
Hematology | Oncology Discovery of a Novel and Potent LCK Inhibitor for Leukemia Treatment via Deep Learning and Molecular Docking. June 7, 2024
Bioinformatics | Computer Science | Pharmaceutical Sciences Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design. June 6, 2024