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
☆45Updated 2 years ago
Alternatives and similar repositories for InteractionGraphNet
Users that are interested in InteractionGraphNet are comparing it to the libraries listed below
Sorting:
- ☆62Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆101Updated 2 years ago
- ☆57Updated last year
- ☆56Updated last year
- 3D_Molecular_Generation☆96Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- ☆40Updated 2 years ago
- ☆28Updated 2 years ago
- ☆56Updated 2 years ago
- ☆27Updated last year
- ☆32Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆43Updated last year
- ☆37Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆24Updated 2 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 2 weeks ago
- ☆17Updated 2 years ago
- ☆42Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆73Updated this week
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆26Updated 2 years ago
- ☆25Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆73Updated 3 weeks ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆84Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year