Chemoinformatics | Pharmaceutical Sciences Structure-Based Drug Design with a Deep Hierarchical Generative Model. July 26, 2024
Bioinformatics | Pharmaceutical Sciences DiffBindFR: an SE(3) equivariant network for flexible protein-ligand docking. May 31, 2024
Chemistry | Drug design | Pharmacology A flexible data-free framework for structure-based drug design with reinforcement learning. November 16, 2023
Computer-Aided Drug Design | Medicinal Chemistry | Pharmaceutical Sciences Conformer Generation for Structure-Based Drug Design: How Many and How Good? October 30, 2023
Bioinformatics | Drug Development | Pharmaceutical Sciences Recent Deep Learning Applications to Structure-Based Drug Design. September 7, 2023
Computer Science | Pharmacy Applications of machine learning in computer-aided drug discovery. August 2, 2023
Chemistry | Pharmaceutical Sciences A Simple Way to Incorporate Target Structural Information in Molecular Generative Models. June 15, 2023
Drug Discovery | Oncology | Pharmacology Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. March 16, 2023
Bioorganic Chemistry | Drug Discovery | Medicinal Chemistry Structure-based drug design with geometric deep learning. February 26, 2023
Computational Biology | Pharmacology Novel computational pipelines in antiviral structure‑based drug design (Review). November 16, 2022
Computer-Aided Drug Design (CADD) Docking-based generative approaches in the search for new drug candidates. November 13, 2022
Microbiology | Pharmacology De novo design of anti-tuberculosis agents using a structure-based deep learning method. October 18, 2022