idrugLab / FP-GNNLinks
☆67Updated 2 years ago
Alternatives and similar repositories for FP-GNN
Users that are interested in FP-GNN are comparing it to the libraries listed below
Sorting:
- MGA☆43Updated 4 years ago
- K-BERT for molecular property prediction.☆30Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- structure-based explanation methods☆26Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆68Updated last year
- Pytorch Implementation of the original DeepDTA paper (https://github.com/hkmztrk/DeepDTA/)☆11Updated 7 months ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- 3D_Molecular_Generation☆96Updated 7 months ago
- 小白入门DTA方向,GraphDTA作为经典的DTA模型,对于python基础不好,深度学习代码实操不强者,本github将代码细致的进行注释阐述,旨在记录学习过程,帮助更多入门者尽快入门!☆22Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- ☆52Updated 10 months ago
- ☆62Updated last year
- ☆114Updated 11 months ago
- Effective drug-target interaction prediction with mutual interaction neural network☆32Updated 3 years ago
- ☆101Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 5 months ago
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆28Updated last year
- ☆18Updated 6 months ago
- ☆25Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- ☆10Updated last year
- ☆24Updated 2 years ago
- ☆34Updated last year
- ☆45Updated last year
- GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores☆17Updated 5 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆15Updated 3 years ago
- AttentionDTA: drug--target binding affinity prediction by sequence-based deep learning with attention mechanism☆13Updated 3 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆13Updated 6 months ago