Drug Discovery | Pharmaceutical Adapt-cMolGPT: A Conditional Generative Pre-Trained Transformer with Adapter-Based Fine-Tuning for Target-Specific Molecular Generation. June 27, 2024
Bioinformatics | Drug Development | Oncology Molecular Generation, QSAR, and Molecular Dynamic Simulation Studies for Virtual Screening of DNA Polymerase Theta Inhibitors. May 23, 2024
Biochemistry | Chemistry | Pharmaceutical Sciences Artificial Intelligence-Assisted Optimization of Antipigmentation Tyrosinase Inhibitors: Molecular Generation Based on a Low Activity Lead Compound. April 23, 2024
Biomedical Informatics | Drug design | Pharmaceutical Sciences RediscMol: Benchmarking Molecular Generation Models in Biological Properties. January 5, 2024
Chemistry | Drug design | Pharmacology A flexible data-free framework for structure-based drug design with reinforcement learning. November 16, 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
Computational Chemistry | Drug Discovery | Pharmaceutical Chemistry MolSearch: Search-based Multi-objective Molecular Generation and Property Optimization. April 14, 2023
Bioinformatics | Drug Discovery | Pharmaceuticals Deep generative model for drug design from protein target sequence. March 28, 2023
Chemistry Conditional Molecular Generation Net Enables Automated Structure Elucidation Based on C NMR Spectra and Prior Knowledge. March 17, 2023
Chemistry | Materials Science Universally Exhaustive Generation of Molecular Structures and Prediction of Their Electronic States Using Machine Learning for N-type Organic Transistor Materials. February 22, 2023
Bioinformatics | Chemistry | Pharmacology ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery. September 6, 2022
Chemoinformatics | Pharmaceutical Sciences DenovoProfiling: A webserver for generated molecule library profiling. August 26, 2022