ACE-KAIST / DeepICLLinks
Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
☆61Updated last year
Alternatives and similar repositories for DeepICL
Users that are interested in DeepICL are comparing it to the libraries listed below
Sorting:
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆19Updated 6 months ago
- ☆57Updated last year
- ☆37Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- 3D_Molecular_Generation☆97Updated 8 months ago
- A universal structure-directed lead optimization☆44Updated 4 months ago
- ☆65Updated last year
- ☆56Updated 2 years ago
- ☆46Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated 3 weeks ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆58Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 8 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆34Updated last year
- ☆52Updated 4 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆44Updated last year
- my own studied materials and scripts☆52Updated 3 months ago
- ☆17Updated 2 years ago
- De novo drug design with deep interactome learning☆36Updated last month
- ☆102Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 4 months ago
- ☆119Updated 11 months ago
- ☆51Updated 6 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆23Updated 4 months ago