Exploration of interaction scoring criteria in the CANDO platform

Zackary FallsView ORCID ID profile,
William Mangione,
James Schuler and
Ram SamudralaEmail author

BMC Research Notes201912:318

https://doi.org/10.1186/s13104-019-4356-3

Received: 22 April 2019
Accepted: 31 May 2019
Published: 7 June 2019

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.