HBioquant / DiffBindFR
Diffusion model based protein-ligand flexible docking method
☆92Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for DiffBindFR
- ☆93Updated 3 months ago
- 3D_Molecular_Generation☆80Updated 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, …☆51Updated 3 weeks ago
- ☆50Updated 11 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated last month
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- ☆75Updated last month
- Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)☆85Updated this week
- Geometry Deep Learning for Drug Discovery and Life Science☆58Updated 6 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆70Updated 3 months ago
- ☆89Updated last year
- ☆117Updated 2 years ago
- ☆77Updated 8 months ago
- ☆62Updated 10 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆29Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆58Updated this week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- ☆105Updated last year
- ☆48Updated 11 months ago
- Python3 translation of AutoDockTools☆101Updated 5 months ago
- BioLiP2 database curation and web interface☆22Updated 11 months ago
- An awesome & curated list of docking papers☆78Updated this week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated 9 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- ☆76Updated 9 months ago
- ☆28Updated last year
- ☆32Updated last year