carbonsilicon-ai / CarsiDockLinks
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.
☆92Updated 3 months ago
Alternatives and similar repositories for CarsiDock
Users that are interested in CarsiDock are comparing it to the libraries listed below
Sorting:
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆114Updated 11 months ago
- Diffusion model based protein-ligand flexible docking method☆106Updated 8 months ago
- ☆101Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 8 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆63Updated 3 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, …☆59Updated 3 weeks ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- ☆70Updated 5 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆65Updated 3 months ago
- ☆62Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- ☆40Updated last year
- ☆57Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆131Updated last week
- ☆83Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆60Updated last month
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆73Updated 3 weeks ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- ☆32Updated 2 years ago
- 3D_Molecular_Generation☆96Updated 7 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆53Updated last month
- ☆75Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆73Updated this week
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 7 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- ☆32Updated 2 weeks ago
- ☆27Updated last year