moonkisung / 3DGCL
☆9Updated last year
Alternatives and similar repositories for 3DGCL:
Users that are interested in 3DGCL are comparing it to the libraries listed below
- Fragment-based Molecular Expansion☆20Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆24Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- MGA☆42Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ☆31Updated 10 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆67Updated last year
- Effective drug-target interaction prediction with mutual interaction neural network☆32Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ☆35Updated 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
- ☆15Updated 3 years ago
- ☆20Updated last year
- ☆28Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 11 months ago
- ☆29Updated 10 months ago
- ☆37Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated 11 months ago
- ☆19Updated 5 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated this week
- ☆21Updated 4 months ago
- Reaction-Conditioned Virtual Screening of Enzymes☆26Updated 2 months ago
- source code for deppHop☆33Updated 2 years ago
- 3D equivariant graph transformer for all-atom refinement of protein tertiary structures☆25Updated last year
- GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)☆16Updated last year
- ☆24Updated 3 months ago
- ☆19Updated last year
- ☆20Updated 3 years ago