| Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models? | Aug 14, 2023 | BenchmarkingDrug Design | CodeCode Available | 1 |
| DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping | Aug 14, 2023 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Protein-DNA binding sites prediction based on pre-trained protein language model and contrastive learning | Jun 28, 2023 | Contrastive LearningDrug Design | CodeCode Available | 1 |
| Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop | Jun 22, 2023 | Computational EfficiencyDrug Design | CodeCode Available | 1 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | CodeCode Available | 1 |
| Learning Subpocket Prototypes for Generalizable Structure-based Drug Design | May 22, 2023 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 |
| O-GNN: Incorporating Ring Priors into Molecular Modeling | May 1, 2023 | Drug DesignGraph Regression | CodeCode Available | 1 |
| Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model | Mar 13, 2023 | Drug DesignRepresentation Learning | CodeCode Available | 1 |
| Domain-Agnostic Molecular Generation with Chemical Feedback | Jan 26, 2023 | Drug DesignLanguage Modeling | CodeCode Available | 1 |
| Protein Language Models and Structure Prediction: Connection and Progression | Nov 30, 2022 | Drug DesignLanguage Modelling | CodeCode Available | 1 |
| Reinforced Genetic Algorithm for Structure-based Drug Design | Nov 28, 2022 | Combinatorial OptimizationDrug Design | CodeCode Available | 1 |
| Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design | Oct 6, 2022 | Drug Designvalid | CodeCode Available | 1 |
| Exploiting Pretrained Biochemical Language Models for Targeted Drug Design | Sep 2, 2022 | Drug Design | CodeCode Available | 1 |
| HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention | Aug 30, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design | Aug 30, 2022 | DecoderDrug Design | CodeCode Available | 1 |
| From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning | Aug 19, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Learning programs with magic values | Aug 5, 2022 | Drug DesignInductive logic programming | 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 |
| SHREC 2022: Protein-ligand binding site recognition | Jun 13, 2022 | Drug DesignMolecular Docking | CodeCode Available | 1 |
| 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design | May 15, 2022 | Drug Design | CodeCode Available | 1 |
| Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders | Mar 23, 2022 | Bayesian OptimizationDenoising | CodeCode Available | 1 |
| Molecular Contrastive Learning with Chemical Element Knowledge Graph | Dec 1, 2021 | Contrastive LearningDrug Design | CodeCode Available | 1 |
| Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking | Nov 15, 2021 | Drug DesignGraph Matching | CodeCode Available | 1 |
| Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces | Nov 1, 2021 | Bayesian OptimizationDrug Design | CodeCode Available | 1 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
