fengyuewuya / EquiPocketLinks
☆27Updated last year
Alternatives and similar repositories for EquiPocket
Users that are interested in EquiPocket are comparing it to the libraries listed below
Sorting:
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- PoseX: A Molecular Docking Benchmark☆52Updated 3 months ago
- ☆27Updated last year
- ☆32Updated 2 years ago
- my own studied materials and scripts☆54Updated last week
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month
- ☆38Updated 4 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- Benchmarking code accompanying the release of `bioemu`☆46Updated 3 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆35Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- ☆51Updated 7 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆33Updated last year
- ☆57Updated 3 months ago
- ☆77Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆27Updated last year
- ☆38Updated 3 months ago
- ☆59Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- Reaction-Conditioned Virtual Screening of Enzymes☆39Updated 4 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- ☆36Updated last year
- A benchmark for 3D biomolecular structure prediction models☆66Updated 5 months ago
- ☆40Updated 7 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated last year