Predicting drug polypharmacology using a novel surface property similarity-based approach
2011
Predicting Drug Polypharmacology Using a Novel Approach
Sample size: 65367
publication
Evidence: high
Author Information
Author(s): Violeta I Perez-Nueno, Venkatraman Vishwesh, Mavridis Lazaros, David W Ritchie
Primary Institution: INRIA Nancy – Grand Est, LORIA
Hypothesis
Can a shape-based approach effectively predict drug promiscuity?
Conclusion
The study presents a novel method for predicting drug promiscuity using shape-based techniques on a large dataset.
Supporting Evidence
- This study is the largest all-against-all polypharmacological study using shape-based techniques.
- The method allows for the identification and characterization of promiscuous ligands and targets.
Takeaway
This study shows a new way to find out how different drugs can work on multiple targets by looking at their shapes.
Methodology
The approach uses spherical harmonic representations to compare molecular surfaces and predict promiscuity based on ligand and target similarities.
Digital Object Identifier (DOI)
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