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Exploring Polypharmacology in Drug Discovery and Repurposing Using the CANDO Platform
Gaurav Chopra1, Ram Samudrala2
1Department of Chemistry, Purdue University, West Lafayette, IN, USA. gchopra@purdue.edu.
Current Pharmaceutical Design
|March 26, 2016
Summary
This study introduces the Computational Analysis of Novel Drug Opportunities (CANDO) platform, a new approach for drug discovery and repurposing. CANDO leverages multitargeting (polypharmacology) to accurately predict new drug uses by analyzing compound-proteome interactions.
Area of Science:
- Computational biology
- Pharmacology
- Drug discovery
Background:
- Traditional drug discovery is limited by focusing on single targets, ignoring complex drug-protein interactions.
- Declining discovery rates and rising costs highlight the need for new paradigms in drug development.
- Drug repurposing offers a promising avenue, but requires understanding multi-target interactions.
Purpose of the Study:
- To develop and validate a computational platform for drug repurposing and discovery.
- To investigate the role of multitargeting (polypharmacology) in improving drug repurposing accuracy.
- To establish a method for predicting novel therapeutic applications of existing compounds.
Main Methods:
- Developed the Computational Analysis of Novel Drug Opportunities (CANDO) platform.
- Utilized fragment-based multitarget docking to create compound-proteome interaction matrices.
- Analyzed proteomic signature similarity for drug behavior and ranked predictions.
Main Results:
- The CANDO platform successfully predicts drug repurposing opportunities.
- Multitargeting (polypharmacology) significantly contributes to accurate drug repurposing predictions.
- A diverse range of protein targets and specific polypharmacological interactions are crucial for effective drug discovery.
Conclusions:
- The CANDO platform offers a robust method for drug discovery and repurposing.
- Understanding polypharmacology is essential for advancing drug development.
- This approach has implications for developing novel therapeutics and repurposing existing drugs.
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