Abstract
Objective: Ascertain the optimal interaction scoring criteria for the Computational Analysis of Novel Drug Opportunities (CANDO) platform for shotgun drug repurposing to improve benchmarking performance, thereby enabling more accurate prediction of novel therapeutic drug-indication pairs. Results: We have investigated and enhanced the interaction scoring criteria in the bioinformatic docking protocol in the newest version of our platform (v1.5), with the best performing interaction scoring criterion yielding increased benchmarking accuracies from 11.7% in v1 to 12.8% in v1.5 at the top10 cutoff (the most stringent one) and correspondingly from 24.9 to 31.2% at the top100 cutoff.
| Original language | English |
|---|---|
| Article number | 318 |
| Journal | BMC Research Notes |
| Volume | 12 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jun 7 2019 |
Keywords
- Binding site similarity
- Drug repurposing
- Drug-protein interaction
- Molecular fingerprinting
- Protein structure docking
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