zjujdj / InteractionGraphNetLinks
InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening
☆47Updated 2 years ago
Alternatives and similar repositories for InteractionGraphNet
Users that are interested in InteractionGraphNet are comparing it to the libraries listed below
Sorting:
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆64Updated 2 years ago
- ☆40Updated last year
- ☆75Updated 2 years ago
- ☆60Updated 2 years ago
- ☆56Updated last year
- ☆48Updated 2 years ago
- ☆112Updated 2 years ago
- ☆32Updated 2 years ago
- 3D_Molecular_Generation☆105Updated last year
- ☆42Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- ☆17Updated 3 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- ☆41Updated 10 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- ☆28Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆85Updated 6 months ago
- ☆33Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- ☆27Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆86Updated this week
- ☆61Updated 6 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year