| Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design | Oct 5, 2021 | Deep Reinforcement LearningDrug Design | —Unverified | 0 |
| Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design | Oct 4, 2021 | Dimensionality ReductionDrug Design | —Unverified | 0 |
| Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation | Oct 4, 2021 | Drug DesignMolecular Docking | —Unverified | 0 |
| Knowledge Guided Geometric Editing for Unsupervised Drug Design | Sep 29, 2021 | Drug Design | —Unverified | 0 |
| GraphGT: Machine Learning Datasets for Graph Generation and Transformation | Sep 24, 2021 | BIG-bench Machine LearningDrug Design | CodeCode Available | 1 |
| Deep Denerative Models for Drug Design and Response | Sep 14, 2021 | Drug DesignDrug Response Prediction | —Unverified | 0 |
| Hybrid quantum-classical machine learning for generative chemistry and drug design | Aug 26, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design | Aug 23, 2021 | Drug Design | —Unverified | 0 |
| DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks | Aug 10, 2021 | Drug Design | CodeCode Available | 1 |
| New Candidates for Furin Inhibition as Probable Treat for COVID-19: Docking Output | Jul 27, 2021 | Drug Design | —Unverified | 0 |
