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.
☆90Updated last month
Alternatives and similar repositories for CarsiDock
Users that are interested in CarsiDock are comparing it to the libraries listed below
Sorting:
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆110Updated 7 months ago
- ☆113Updated 9 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Diffusion model based protein-ligand flexible docking method☆105Updated 7 months ago
- ☆101Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆54Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆123Updated last week
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated 2 weeks ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆33Updated last year
- ☆40Updated last year
- ☆60Updated last year
- An accurate and trainable end-to-end protein-ligand docking framework☆89Updated 2 months ago
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆52Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- ☆65Updated 3 months ago
- Easy to get started with molecular dynamics simulation.☆56Updated 3 weeks ago
- ☆112Updated this week
- De novo drug design with deep interactome learning☆35Updated 11 months ago
- 3D_Molecular_Generation☆91Updated 6 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆132Updated last week
- ☆81Updated 2 months ago
- ☆18Updated last year
- ☆32Updated 2 years ago
- ☆50Updated 2 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆66Updated 6 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆71Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆67Updated this week