stonewiseAIDrugDesign / Lingo3DMol
☆48Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for Lingo3DMol
- ☆50Updated 11 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 10 months ago
- ☆31Updated 6 months ago
- ☆56Updated 8 months ago
- Diffusion model based protein-ligand flexible docking method☆91Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…☆22Updated 2 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- 3D_Molecular_Generation☆79Updated last year
- ☆32Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆13Updated this week
- ☆26Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- ☆23Updated 7 months ago
- ☆24Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆47Updated 4 months ago
- ☆16Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆29Updated last year
- ☆35Updated last year
- ☆15Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- ☆93Updated 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, …☆51Updated 3 weeks ago
- ☆14Updated 2 years ago
- ☆56Updated last year
- ☆18Updated last year