schrojunzhang / KarmaDock
☆106Updated 7 months ago
Alternatives and similar repositories for KarmaDock:
Users that are interested in KarmaDock are comparing it to the libraries listed below
- Diffusion model based protein-ligand flexible docking method☆101Updated 4 months ago
- ☆56Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆52Updated last year
- 3D_Molecular_Generation☆85Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆78Updated 7 months ago
- ☆93Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆56Updated 4 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- ☆32Updated 9 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆102Updated 4 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆102Updated last week
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆46Updated this week
- ☆68Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆61Updated 3 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆227Updated 10 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- ☆15Updated 9 months ago
- ☆38Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆70Updated last week
- ☆123Updated 2 years ago
- ☆56Updated 2 years ago
- Official repository for the Deep Docking protocol☆115Updated last year
- ☆32Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- Python3 translation of AutoDockTools☆114Updated 9 months ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆61Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆55Updated 8 months ago