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Bioinformatics | Machine Learning | Pharmaceutical Sciences AEGNN-M:A 3D Graph-Spatial Co-Representation Model for Molecular Property Prediction. February 22, 2024
Artificial Intelligence | Pharmaceutical Sciences Image2InChI: Automated Molecular Optical Image Recognition. February 15, 2024
Bioinformatics | Chemoinformatics | Computational Biology | Pharmaceutical Sciences Compositional Deep Probabilistic Models of DNA-Encoded Libraries. February 9, 2024
Chemoinformatics | Pharmaceutical Sciences CONSMI: Contrastive Learning in the Simplified Molecular Input Line Entry System Helps Generate Better Molecules. January 26, 2024
Bioinformatics | Chemistry | Computer Science | Pharmaceutical Sciences AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule Antibiotics. January 24, 2024
Chemical Engineering | Pharmaceutical Sciences Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning. January 12, 2024
Chemistry | Pharmaceutical Sciences Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions. January 10, 2024
Artificial Intelligence | Pharmaceutical Sciences Generative AI for graph-based drug design: Recent advances and the way forward. January 10, 2024
Computational Chemistry | Drug Development | Pharmaceutical Sciences DrugHIVE: A Deep Hierarchical Variational Autoencoder for the Structure-Based Design of Drug-Like Molecules. January 8, 2024
Biomedical Informatics | Drug design | Pharmaceutical Sciences RediscMol: Benchmarking Molecular Generation Models in Biological Properties. January 5, 2024