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MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research.
- Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390
- Developed with Synchronized functioning of Python and Batch scripts
-Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK
- Integrated with Molecule Drawing Tool - JSME Editor
- If you are facing any issues or for queries .
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Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT Web App is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily.
In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive.
More info on github repository.