jeah-z / IFP-RNNLinks
A molecule generative model used interaction fingerprint (docking pose) as constraints.
☆15Updated 3 years ago
Alternatives and similar repositories for IFP-RNN
Users that are interested in IFP-RNN are comparing it to the libraries listed below
Sorting:
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- ☆57Updated last year
- ☆54Updated 8 months ago
- ☆28Updated 2 years ago
- ☆17Updated 2 years ago
- ☆60Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- ☆37Updated 2 years ago
- ☆26Updated last year
- ☆28Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆17Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆26Updated 3 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- ☆52Updated 3 years ago
- ☆32Updated last year
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆28Updated 10 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆29Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆32Updated 2 years ago
- ☆37Updated 3 years ago
- ☆26Updated 6 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- ☆33Updated 3 years ago
- ☆42Updated 3 years ago