ChemSuite: A package for chemoinformatics calculations and machine learning

Chemical Biology & Drug Design
Sujit R TangadpalliwarPrabha Garg


Prediction of biological and toxicological properties of small molecules using in silico approaches has become a wide practice in pharmaceutical research to lessen the cost and enhance productivity. The development of a tool "ChemSuite," a stand-alone application for chemoinformatics calculations and machine-learning model development, is reported. Availability of multi-functional features makes it widely acceptable in various fields. Force field such as UFF is incorporated in tool for optimization of molecules. Packages like RDKit, PyDPI and PaDEL help to calculate 1D, 2D and 3D descriptors and more than 10 types of fingerprints. MinMax Scaler and Z-Score algorithms are available to normalize descriptor values. Varied descriptor selection and machine-learning algorithms are available for model development. It allows the user to add their own algorithm or extend the software for various scientific purposes. It is free, open source and has user-friendly graphical interface, and it can work on all major platforms.


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Jun 20, 2019·International Journal of Environmental Research and Public Health·Fei QianJian Wang

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