qiangbo1222 / Uni-RXN-official
☆22Updated 5 months ago
Related projects: ⓘ
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)☆41Updated 2 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆36Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆38Updated 2 months ago
- ☆45Updated 9 months ago
- ☆47Updated 9 months ago
- ☆32Updated last year
- Diffusion model based protein-ligand flexible docking method☆85Updated this week
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆55Updated 6 months ago
- ☆85Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆18Updated last year
- 3D_Molecular_Generation☆72Updated 10 months ago
- ☆23Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆18Updated 8 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆65Updated last month
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆14Updated 2 months ago
- ☆28Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 9 months ago
- ☆12Updated 2 years ago
- ☆18Updated last year
- The graph-convolutional neural network for pka prediction☆61Updated 8 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆27Updated 11 months ago
- ☆29Updated 7 months ago
- ☆18Updated last year
- ☆35Updated last year
- ☆21Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆46Updated 8 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆29Updated 3 years ago
- a tool for protein-ligand binding affinity prediction☆33Updated last year