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Supervised learning techniques to predict compounds in pathway modules based on molecular properties
  • Hayat Ali Shah
Hayat Ali Shah
Wuhan University China

Corresponding Author:[email protected]

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Abstract

# Machine learning Classifiers for prediction of Pathway module & it classes
We use SMILES representation of query molecules to generate relevant fingerprints, which are then fed to the machine learning classifiers ETC for producing binary labels corresponding pathway module & its classes. The details of the works are described in our paper.
A dataset of 6597 downloaded from KEGG, 4612 compounds either belong or not to Pathway module in metabolic pathway the remaining 1985 compounds belong to module classes prediction problems
### Requirements
*Chemoinformatics tools
* Python
* scikit-learn
* RDKit
* Jupyter Notebook
### Usage
We provide two folder containing Classifiers files,grid search for optimization of hyperparameters, and datasets(module, module classes