| A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories | Jun 19, 2020 | Drug 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 |
| Exploiting Pretrained Biochemical Language Models for Targeted Drug Design | Sep 2, 2022 | Drug Design | CodeCode Available | 1 | 5 |
| Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure | Nov 22, 2023 | Drug Design | CodeCode Available | 1 | 5 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | 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 |
| CoPRA: Bridging Cross-domain Pretrained Sequence Models with Complex Structures for Protein-RNA Binding Affinity Prediction | Aug 21, 2024 | Drug DesignPrediction | 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 |
| 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 |
