| Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models? | Aug 14, 2023 | BenchmarkingDrug Design | CodeCode Available | 1 |
| Accurate Pocket Identification for Binding-Site-Agnostic Docking | Feb 4, 2025 | Blind DockingDrug Design | CodeCode Available | 1 |
| A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functions | Jun 27, 2022 | Drug Design | CodeCode Available | 1 |
| Binding-Adaptive Diffusion Models for Structure-Based Drug Design | Jan 15, 2024 | AvgDrug Design | CodeCode Available | 1 |
| Endowing Protein Language Models with Structural Knowledge | Jan 26, 2024 | Drug DesignLanguage Modeling | CodeCode Available | 1 |
| 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 |
| 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery | Feb 7, 2025 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| GraphGT: Machine Learning Datasets for Graph Generation and Transformation | Sep 24, 2021 | BIG-bench Machine LearningDrug Design | CodeCode Available | 1 |
| A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences | Jun 7, 2024 | Bayesian OptimizationDrug Design | CodeCode Available | 1 |
| 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design | May 15, 2022 | Drug Design | CodeCode Available | 1 |
