ACE-KAIST / DeepICL
Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
☆47Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for DeepICL
- ☆56Updated last year
- ☆15Updated 8 months ago
- ☆50Updated 11 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
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- ☆31Updated 6 months ago
- Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…☆22Updated 2 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- ☆48Updated 11 months ago
- ☆26Updated 7 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- Fragment-based Molecular Expansion☆18Updated 10 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- 3D_Molecular_Generation☆79Updated last year
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- ☆56Updated 8 months ago
- ☆15Updated 2 years ago
- ☆32Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 2 weeks ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆13Updated this week
- De novo drug design with deep interactome learning☆28Updated 5 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- ☆18Updated last year
- graph generative model for molecule☆37Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Thompson Sampling☆55Updated this week