filipsPL / tox21_datasetLinks
Datasets used in the tox21 challenge
☆11Updated 5 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.☆21Updated last year
- Prediction of Protein-Small molecule binding affinities☆18Updated 3 weeks ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆19Updated last month
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ABC of chemoinformatics☆18Updated 7 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 5 years ago
- ☆31Updated 7 years ago
- A Graph Neural Network Model for prediction of the effectiveness of a drug on a given cancer cell lines☆17Updated 2 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆16Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- Workshops on Computational Biology organized by our lab☆10Updated last year
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆18Updated 3 months ago
- [IJMS 2022] DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer☆10Updated 2 years ago
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Updated 4 months ago
- Perform operations on chemical structures using Python.☆13Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 6 months ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated last week
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- ☆17Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 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
- KDS software for Kinase Drug Selectivity☆11Updated 2 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Updated 8 years ago
- Protein design and variant prediction using autoregressive generative models☆24Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago