RezaCDoobary / DrugDiscovery-Tox21Links
Drug discovery project by making use of the Tox-21 dataset.
☆19Updated 2 years ago
Alternatives and similar repositories for DrugDiscovery-Tox21
Users that are interested in DrugDiscovery-Tox21 are comparing it to the libraries listed below
Sorting:
- ☆16Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆20Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 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
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- ☆31Updated 7 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Updated 6 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- Machine Learning Designs Non-Hemolytic Antimicrobial Peptides☆35Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆24Updated 9 months ago
- Useful functions for working with small molecules☆52Updated 6 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Molecular Reinforcement Learning☆13Updated 2 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- ☆21Updated last year
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆19Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Explainable Substructure Partition Fingerprint for Protein, Drug, and More (NeurIPS 19 LMRL Workshop)☆17Updated 5 years ago
- ☆12Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago