zjujdj / IGNLinks
InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions
☆32Updated 4 years ago
Alternatives and similar repositories for IGN
Users that are interested in IGN are comparing it to the libraries listed below
Sorting:
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆28Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- ☆31Updated 4 months ago
- ☆65Updated 7 months ago
- ☆40Updated 7 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Reaction-Conditioned Virtual Screening of Enzymes☆40Updated 7 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated last month
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- ☆32Updated 2 years ago
- ☆31Updated last year
- ☆34Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆56Updated last year
- workflow used to prepare PPB-Affinity database☆28Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆50Updated last month
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆15Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- ☆53Updated last year
- Baseline model for PPB-Affinity benchmark data☆34Updated 8 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- ☆41Updated 9 months ago
- ☆27Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆32Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆27Updated last year