What is it about?
The publication covers a computational study of fullerene derivatives to predict their various biological activity by protein-ligand docking and predictive machine learning-based QSAR methods.
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Why is it important?
This is one of the first works that shows computationally a possibility to predict fullerene derivatives biological activity towards several disease-related proteins.
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This page is a summary of: Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations, Organic & Biomolecular Chemistry, January 2013, Royal Society of Chemistry,
DOI: 10.1039/c3ob40878g.
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