| 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 |
| Improving black-box optimization in VAE latent space using decoder uncertainty | Jun 30, 2021 | DecoderDrug Design | CodeCode Available | 1 |
| Scientific Language Models for Biomedical Knowledge Base Completion: An Empirical Study | Jun 17, 2021 | Drug DesignKnowledge Base Completion | CodeCode Available | 1 |
| Machine Learning Implicit Solvation for Molecular Dynamics | Jun 14, 2021 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| Robust Graph Meta-learning for Weakly-supervised Few-shot Node Classification | Jun 12, 2021 | ClassificationDrug Design | —Unverified | 0 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Realistic molecule optimization on a learned graph manifold | Jun 3, 2021 | Drug DesignGraph Generation | —Unverified | 0 |
| Retro Drug Design: From Target Properties to Molecular Structures | May 11, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| tFold-TR: Combining Deep Learning Enhanced Hybrid Potential Energy for Template-Based Modeling Structure Refinement | May 10, 2021 | Drug DesignProtein Structure Prediction | —Unverified | 0 |
| Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates | May 7, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Combating small molecule aggregation with machine learning | May 1, 2021 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| Using the structural kinome to systematize kinase drug discovery | Apr 27, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning | Apr 17, 2021 | Drug DesignMolecular Docking | CodeCode Available | 0 |
| Learning to design drug-like molecules in three-dimensional space using deep generative models | Apr 17, 2021 | Drug Designvalid | —Unverified | 0 |
| Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference? | Mar 20, 2021 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Molecular Representation Learning by Leveraging Chemical Information | Mar 15, 2021 | Drug DesignGraph Property Prediction | —Unverified | 0 |
| Assigning Confidence to Molecular Property Prediction | Feb 23, 2021 | Drug DesignMolecular Docking | CodeCode Available | 1 |
| Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective | Feb 10, 2021 | Drug Design | —Unverified | 0 |
| ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening | Feb 8, 2021 | Drug DesignGraph Neural Network | —Unverified | 0 |
| Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approaches | Jan 28, 2021 | Drug Design | CodeCode Available | 0 |
| Learning to Search for Fast Maximum Common Subgraph Detection | Jan 1, 2021 | Cloud ComputingDrug Design | —Unverified | 0 |
