Chemoinformatics | Drug Discovery | Pharmaceutical Chemistry Exploring Novel Fentanyl Analogues Using a Graph-Based Transformer Model. April 29, 2024
Chemoinformatics | Pharmaceutical Chemistry Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an study. April 18, 2024
Computational Chemistry | Pharmaceutical Chemistry Physics-Informed Generative Model for Drug-like Molecule Conformers. March 15, 2024
Bioinformatics | Drug Discovery | Pharmaceutical Chemistry Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. February 1, 2024
Drug Development | Pharmaceutical Chemistry Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is low. January 4, 2024
Chemical Engineering | Drug Discovery | Pharmaceutical Chemistry Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning. November 23, 2023
Chemical Engineering | Medicinal Chemistry | Pharmaceutical Chemistry A machine learning approach for thermodynamic modeling of the statically measured solubility of nilotinib hydrochloride monohydrate (anti-cancer drug) in supercritical CO. August 9, 2023
Molecular Biology | Pharmaceutical Chemistry Macrocyclization of linear molecules by deep learning to facilitate macrocyclic drug candidates discovery. July 28, 2023
Computer-Aided Drug Discovery | Medicinal Chemistry | Pharmaceutical Chemistry Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks. April 17, 2023
Computational Chemistry | Drug Discovery | Pharmaceutical Chemistry MolSearch: Search-based Multi-objective Molecular Generation and Property Optimization. April 14, 2023
Artificial Intelligence in Chemistry | Chemoinformatics | Pharmaceutical Chemistry NoiseMol: A noise-robusted data augmentation via perturbing noise for molecular property prediction. March 24, 2023
Agrochemistry | Pharmaceutical Chemistry pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants. February 16, 2023