RezaCDoobary / DrugDiscovery-Tox21Links
Drug discovery project by making use of the Tox-21 dataset.
☆20Updated 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:
- ☆21Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆16Updated 6 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- [IJMS 2022] DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer☆12Updated 3 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Updated 3 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆66Updated 3 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Updated 5 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Useful functions for working with small molecules☆56Updated 4 months ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Updated 5 years ago
- ☆13Updated 2 years ago
- ☆12Updated 6 months ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆35Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- A LLM-based Agent Framework for Drug Discovery☆19Updated 5 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- A Deep-learning based dOcking decoy eValuation mEthod☆57Updated 2 years ago
- ☆31Updated 3 years ago