Alternatives and similar repositories for GraphDTI

Users that are interested in GraphDTI are comparing it to the libraries listed below

• ml-jku / mgenerators-failure-modes
  Shows some of the ways molecule generation and optimization can go wrong
  ☆17Updated 2 years ago
• Shen-Lab / CPAC
  [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction
  ☆16Updated last year
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• MahaThafar / DTi2Vec
  This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …
  ☆12Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• yuyangw / iMolCLR
  Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …
  ☆20Updated 3 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• ml-jku / MHNfs
  ☆20Updated last year
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• MolecularAI / Deep-Drug-Coder
  ☆17Updated 2 years ago
• seokhokang / graphvae_compress
  Compressed Graph Representation for Scalable Molecular Graph Generation
  ☆11Updated 5 years ago
• mahan-fcb / DSResSol
  DSResSol: A sequence-based solubility predictor created with Dilated Squeeze Excitation Residual Networks
  ☆10Updated last year
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 3 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 3 years ago
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated 2 years ago
• ncats / ld50-multitask
  Official repository for multitask deep learning models.
  ☆20Updated 5 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• FredrikSvenssonUK / tox21_conformal
  ☆12Updated 4 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 3 years ago
• fimrie / DEVELOP
  ☆14Updated 4 years ago
• kexinhuang12345 / MolDesigner-Public
  MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)
  ☆16Updated 5 years ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆32Updated last year
• Shen-Lab / BAL
  Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking
  ☆13Updated 4 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆24Updated 2 years ago
• ETHmodlab / molgrad
  Coloring molecules with explainable artificial intelligence
  ☆16Updated 4 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 5 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 3 years ago
• fanganpai / fp2bert
  ☆10Updated 3 years ago
• ahmetrifaioglu / DEEPScreen
  Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
  ☆10Updated 5 years ago