ACE-KAIST / DeepICL
Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
☆59Updated 10 months ago
Alternatives and similar repositories for DeepICL
Users that are interested in DeepICL are comparing it to the libraries listed below
Sorting:
- ☆40Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 3 months ago
- 3D_Molecular_Generation☆89Updated 5 months ago
- ☆58Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 5 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆34Updated 11 months ago
- ☆32Updated 2 years ago
- ☆54Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- A universal structure-directed lead optimization☆40Updated last month
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆38Updated 2 weeks ago
- ☆56Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆63Updated 3 weeks ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated this week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 2 weeks ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆20Updated 2 months ago
- ☆43Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆31Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- ☆37Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- ☆31Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 10 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year