LabWeng / MeTDDI
☆19Updated 5 months ago
Alternatives and similar repositories for MeTDDI:
Users that are interested in MeTDDI are comparing it to the libraries listed below
- ☆29Updated 10 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆24Updated 2 months ago
- MGA☆42Updated 4 years ago
- ☆15Updated 3 years ago
- ☆15Updated 8 months ago
- ☆26Updated 10 months ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆29Updated 9 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆16Updated last year
- ☆39Updated last year
- ☆32Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆56Updated 11 months ago
- ☆28Updated 2 years ago
- Python package to facilitate the use of popular docking software☆15Updated last year
- source code for deppHop☆33Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆24Updated last year
- PocketDTA☆23Updated 3 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- ☆54Updated last year
- a multi-property optimization method.☆29Updated 2 months ago
- ☆23Updated 7 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆30Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ☆22Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆30Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago