DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
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Updated
Mar 16, 2023 - Python
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
pythonic interface to virtual screening software
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Python package to facilitate the use of popular docking software
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QSAR models and data used for MAO-A and MAO-B virtual screening.
This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.
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