Guannan1900 / GraphDTILinks
☆12Updated 3 years ago
Alternatives and similar repositories for GraphDTI
Users that are interested in GraphDTI are comparing it to the libraries listed below
Sorting:
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆16Updated last year
- ☆21Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 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
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆19Updated 2 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- A python tool for numerically encoding protein sequences based on PSSM profile☆13Updated 4 years ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Updated last year
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Updated 4 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- ☆14Updated 3 years ago
- ☆9Updated 3 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- a protein descriptor for site prediction☆16Updated 6 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆12Updated last year
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago