sc8668 / RTMScoreLinks
☆105Updated 2 years ago
Alternatives and similar repositories for RTMScore
Users that are interested in RTMScore are comparing it to the libraries listed below
Sorting:
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆98Updated last month
- ☆123Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆76Updated 3 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- ☆69Updated last year
- ☆58Updated last year
- ☆38Updated last year
- 3D_Molecular_Generation☆98Updated 9 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, …☆63Updated 2 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Diffusion model based protein-ligand flexible docking method☆111Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆45Updated 2 years ago
- A universal structure-directed lead optimization☆50Updated 5 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 9 months ago
- ☆77Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆56Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆114Updated 10 months ago
- ☆39Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- binding free energy estimator 2☆127Updated 2 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- De novo drug design with deep interactome learning☆38Updated 3 months ago
- ☆51Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆192Updated last year