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
- ☆55Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆26Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆50Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- source code for deppHop☆35Updated 2 years ago
- ☆17Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆17Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- ☆42Updated 3 years ago
- ☆33Updated last year
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- ☆17Updated 2 years ago
- ☆28Updated 2 years ago
- ☆33Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- ☆57Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 2 months ago
- ☆25Updated last year
- ☆25Updated 5 years ago
- ☆29Updated last year
- ☆25Updated 3 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- ☆27Updated 2 years ago
- ☆19Updated 3 years ago