Guannan1900 / GraphDTI
☆12Updated 3 years ago
Alternatives and similar repositories for GraphDTI:
Users that are interested in GraphDTI are comparing it to the libraries listed below
- Shows some of the ways molecule generation and optimization can go wrong☆16Updated last year
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆13Updated 7 months ago
- ☆24Updated 7 months ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆13Updated last year
- a method for CPI and DTA prediction☆9Updated 2 years ago
- ☆20Updated 3 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆20Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- ☆12Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- ☆10Updated last month
- GNN enabled surrogate modeling for chemical docking☆13Updated 2 years ago
- ☆11Updated 7 months ago
- ☆12Updated 2 years ago
- ☆17Updated last year
- Generative RNN for molecule de novo design☆18Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆28Updated 2 years ago
- ☆22Updated 7 months ago
- a protein descriptor for site prediction☆16Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆18Updated last week
- ☆22Updated 2 months ago