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Exploration of interaction scoring criteria in the CANDO platform
Zackary Falls1, William Mangione1, James Schuler1
1Department of Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, 77 Goodell St., Suite 540, Buffalo, NY, 14203, USA.
Optimizing interaction scoring in the Computational Analysis of Novel Drug Opportunities (CANDO) platform improved drug repurposing predictions. Enhanced criteria in v1.5 increased benchmarking accuracy for identifying novel drug-indication pairs.
Area of Science:
- Computational biology
- Pharmacology
- Bioinformatics
Background:
- The Computational Analysis of Novel Drug Opportunities (CANDO) platform aids in drug repurposing.
- Accurate prediction of drug-indication pairs is crucial for therapeutic development.
- Benchmarking performance relies heavily on effective interaction scoring criteria.
Purpose of the Study:
- To determine optimal interaction scoring criteria for the CANDO platform.
- To enhance the benchmarking performance of CANDO for shotgun drug repurposing.
- To improve the accuracy of predicting novel therapeutic drug-indication pairs.
Main Methods:
- Investigated and enhanced interaction scoring criteria within the bioinformatic docking protocol.
- Utilized the latest version of the CANDO platform (v1.5).
- Evaluated performance using top10 and top100 cutoffs for benchmarking.
Main Results:
- The best performing interaction scoring criterion in CANDO v1.5 showed improved benchmarking accuracy.
- Accuracy increased from 11.7% to 12.8% at the stringent top10 cutoff.
- Accuracy rose from 24.9% to 31.2% at the top100 cutoff.
Conclusions:
- Optimized interaction scoring criteria enhance CANDO's predictive capabilities.
- The updated CANDO platform (v1.5) demonstrates improved performance in drug repurposing.
- Refined scoring criteria facilitate more accurate identification of novel drug-indication pairs.
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