| DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand Docking | Nov 26, 2023 | Drug DesignMolecular Docking | CodeCode Available | 1 |
| Docking-based generative approaches in the search for new drug candidates | Nov 22, 2023 | Drug DesignMolecular Docking | —Unverified | 0 |
| Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure | Nov 22, 2023 | Drug Design | CodeCode Available | 1 |
| Computational Explorations in Biomedicine: Unraveling Molecular Dynamics for Cancer, Drug Delivery, and Biomolecular Insights using LAMMPS Simulations | Nov 21, 2023 | Computational EfficiencyDrug Design | —Unverified | 0 |
| STRIDE: Structure-guided Generation for Inverse Design of Molecules | Nov 6, 2023 | Drug DesignDrug Discovery | —Unverified | 0 |
| Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods | Nov 1, 2023 | Drug DesignDrug Discovery | —Unverified | 0 |
| Conformal Drug Property Prediction with Density Estimation under Covariate Shift | Oct 18, 2023 | Conformal PredictionDensity Estimation | —Unverified | 0 |
| Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods | Oct 14, 2023 | Drug DesignMolecular Docking | —Unverified | 0 |
| ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment | Oct 11, 2023 | Drug Design | CodeCode Available | 1 |
| PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry | Oct 8, 2023 | 3D geometryComputational chemistry | —Unverified | 0 |
