filipsPL / tox21_datasetLinks
Datasets used in the tox21 challenge
☆11Updated 6 years ago
Alternatives and similar repositories for tox21_dataset
Users that are interested in tox21_dataset are comparing it to the libraries listed below
Sorting:
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆19Updated last year
- A Graph Neural Network Model for prediction of the effectiveness of a drug on a given cancer cell lines☆17Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Updated 3 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 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
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Updated 8 years ago
- [IJMS 2022] DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer☆12Updated 3 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- ☆31Updated 7 years ago
- ☆16Updated 6 years ago
- Workshops on Computational Biology organized by our lab☆10Updated last year
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆19Updated 3 months ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Updated 5 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- Prediction of Protein-Small molecule binding affinities☆19Updated 3 months ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Updated 5 years ago
- Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"☆28Updated 5 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Updated last year
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 5 years ago
- Code for KekuleScope☆11Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Perform operations on chemical structures using Python.☆13Updated 3 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆28Updated 3 years ago
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Updated 7 months ago
- RNA Structural Bioinformatics Crash Course & Data Science in Python☆11Updated 3 years ago
- ABC of chemoinformatics☆20Updated 7 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 3 years ago