| Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models? | Aug 14, 2023 | BenchmarkingDrug Design | CodeCode Available | 1 | 5 |
| Accurate Pocket Identification for Binding-Site-Agnostic Docking | Feb 4, 2025 | Blind DockingDrug Design | CodeCode Available | 1 | 5 |
| Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization | Jul 1, 2024 | AvgDrug Design | CodeCode Available | 1 | 5 |
| Binding-Adaptive Diffusion Models for Structure-Based Drug Design | Jan 15, 2024 | AvgDrug Design | CodeCode Available | 1 | 5 |
| A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functions | Jun 27, 2022 | Drug Design | CodeCode Available | 1 | 5 |
| BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific Publications | Apr 12, 2025 | ArticlesDrug Design | CodeCode Available | 1 | 5 |
| 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery | Feb 7, 2025 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Exploiting Pretrained Biochemical Language Models for Targeted Drug Design | Sep 2, 2022 | Drug Design | CodeCode Available | 1 | 5 |
| Learning programs with magic values | Aug 5, 2022 | Drug DesignInductive logic programming | CodeCode Available | 1 | 5 |
| A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences | Jun 7, 2024 | Bayesian OptimizationDrug Design | CodeCode Available | 1 | 5 |
| Modeling PROTAC Degradation Activity with Machine Learning | Jun 4, 2024 | Binary ClassificationDrug Design | CodeCode Available | 1 | 5 |
| 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design | May 15, 2022 | Drug Design | CodeCode Available | 1 | 5 |
| Assigning Confidence to Molecular Property Prediction | Feb 23, 2021 | Drug DesignMolecular Docking | CodeCode Available | 1 | 5 |
| Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders | Mar 23, 2022 | Bayesian OptimizationDenoising | CodeCode Available | 1 | 5 |
| Improving black-box optimization in VAE latent space using decoder uncertainty | Jun 30, 2021 | DecoderDrug Design | CodeCode Available | 1 | 5 |
| Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking | Nov 15, 2021 | Drug DesignGraph Matching | CodeCode Available | 1 | 5 |
| Learning Subpocket Prototypes for Generalizable Structure-based Drug Design | May 22, 2023 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 | 5 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand Docking | Nov 26, 2023 | Drug DesignMolecular Docking | CodeCode Available | 1 | 5 |
| Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop | Jun 22, 2023 | Computational EfficiencyDrug Design | CodeCode Available | 1 | 5 |
| DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking | Oct 15, 2024 | Blind DockingDrug Design | CodeCode Available | 1 | 5 |
| Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces | Nov 1, 2021 | Bayesian OptimizationDrug Design | CodeCode Available | 1 | 5 |
| De novo Drug Design using Reinforcement Learning with Multiple GPT Agents | Dec 21, 2023 | DiversityDrug Design | CodeCode Available | 1 | 5 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 | 5 |
| HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention | Aug 30, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
