Wang-Lin-boop / GeminiMolLinks
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
☆61Updated 3 months ago
Alternatives and similar repositories for GeminiMol
Users that are interested in GeminiMol are comparing it to the libraries listed below
Sorting:
- A universal structure-directed lead optimization☆56Updated 7 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- 3D_Molecular_Generation☆100Updated 11 months ago
- ☆48Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆69Updated last year
- ☆125Updated last year
- Easy to get started with molecular dynamics simulation.☆62Updated 4 months ago
- De novo drug design with deep interactome learning☆39Updated 4 months ago
- ☆38Updated 3 months ago
- ☆32Updated 3 years ago
- ☆40Updated 7 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 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆88Updated 2 months ago
- ☆77Updated last year
- ☆58Updated 2 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆81Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆82Updated 3 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 2 months ago
- ☆109Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆58Updated last year
- ☆36Updated 3 months ago