smu-tao-group / ADMET_XGBoostLinks
Accurate ADMET Prediction with XGBoost
☆39Updated 2 years ago
Alternatives and similar repositories for ADMET_XGBoost
Users that are interested in ADMET_XGBoost 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
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- ☆46Updated last year
- ☆30Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆58Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- ☆40Updated 6 months ago
- ☆27Updated 2 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 4 years ago
- ☆25Updated 5 years ago
- ☆28Updated 3 years ago
- MGA☆44Updated 4 years ago
- ☆55Updated last year
- ☆21Updated 2 years ago
- ☆28Updated 2 years ago
- ☆69Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- ☆38Updated 4 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆34Updated 4 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 3 weeks ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 6 months ago
- ☆58Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆43Updated 11 months ago
- ☆42Updated 3 years ago
- ☆33Updated last year