carbonsilicon-ai / CarsiDock
Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training" proposed by CarbonSilicon AI.
☆73Updated 5 months ago
Alternatives and similar repositories for CarsiDock:
Users that are interested in CarsiDock are comparing it to the libraries listed below
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- ☆100Updated 5 months ago
- ☆93Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆101Updated 2 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆55Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆63Updated last month
- Diffusion model based protein-ligand flexible docking method☆98Updated 3 months ago
- ☆55Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 7 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated last year
- ☆32Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆73Updated 2 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆42Updated last year
- 3D_Molecular_Generation☆81Updated 2 months ago
- ☆46Updated 3 weeks ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆30Updated last year
- Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)☆69Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆112Updated last year
- Graph variational encoders for drug engineering and potentiation☆28Updated last year
- Official repository of EnzymeFlow☆74Updated last month
- ☆33Updated 9 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆45Updated 2 months ago
- Official repository for Target-Specific De Novo Peptide Binder Design with DiffPepBuilder☆76Updated last week
- ☆58Updated 2 months ago
- ☆48Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆81Updated last year
- ☆77Updated 3 weeks ago
- ☆78Updated 11 months ago
- AI-powered Virtual Screening☆83Updated last year