Bioinformatics | Computer Science | Pharmacology EMPDTA: An End-to-End Multimodal Representation Learning Framework with Pocket Online Detection for Drug-Target Affinity Prediction. June 27, 2024
Biochemistry | Oncology | Pharmacology Unveiling Conformational States of CDK6 Caused by Binding of Vcyclin Protein and Inhibitor by Combining Gaussian Accelerated Molecular Dynamics and Deep Learning. June 19, 2024
Bioinformatics | Machine Learning | Pharmacology MPHGCL-DDI: Meta-Path-Based Heterogeneous Graph Contrastive Learning for Drug-Drug Interaction Prediction. June 19, 2024
Chemical Engineering | Pharmaceutical Sciences Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen. May 25, 2024
Biochemistry | Molecular Biology Molecular Mechanism of Phosphorylation-Mediated Impacts on the Conformation Dynamics of GTP-Bound KRAS Probed by GaMD Trajectory-Based Deep Learning. May 25, 2024
Chemistry | Computer Science | Pharmacology NIMO: A Natural Product-Inspired Molecular Generative Model Based on Conditional Transformer. April 27, 2024
Biochemistry | Pharmacology Binding Mechanism of Inhibitors to BRD4 and BRD9 Decoded by Multiple Independent Molecular Dynamics Simulations and Deep Learning. April 27, 2024
Toxicology Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation. April 27, 2024
Drug Development | Pharmacology BiMPADR: A Deep Learning Framework for Predicting Adverse Drug Reactions in New Drugs. April 27, 2024
Other Experimental and Theoretical Insights into the Intermolecular Interactions in Saturated Systems of Dapsone in Conventional and Deep Eutectic Solvents. April 27, 2024
Computer Science | Drug Discovery Developing an Improved Cycle Architecture for AI-Based Generation of New Structures Aimed at Drug Discovery. April 13, 2024
Bioinformatics | Drug Discovery | Pharmacology Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation. March 28, 2024