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:
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆57Updated last year
- ☆56Updated 2 years ago
- ☆102Updated 2 years ago
- ☆65Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆63Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated last month
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆28Updated 2 years ago
- ☆37Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- ☆55Updated last year
- ☆17Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- ☆32Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated 3 weeks ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated 2 weeks ago
- ☆26Updated last year
- 3D_Molecular_Generation☆97Updated 8 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- A universal structure-directed lead optimization☆44Updated 4 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- 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
- ☆19Updated 3 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆93Updated 3 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆23Updated 2 months ago
- ☆119Updated 11 months ago