Exploration of interaction scoring criteria in the CANDO platform

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: W...

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Detalles Bibliográficos
Autores principales: Falls, Zackary, Mangione, William, Schuler, James, Samudrala, Ram
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2019
Materias:
Research Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6555930/
https://www.ncbi.nlm.nih.gov/pubmed/31174591
http://dx.doi.org/10.1186/s13104-019-4356-3
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author Falls, Zackary
Mangione, William
Schuler, James
Samudrala, Ram
author_facet Falls, Zackary
Mangione, William
Schuler, James
Samudrala, Ram
author_sort Falls, Zackary
collection PubMed
description 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1186/s13104-019-4356-3) contains supplementary material, which is available to authorized users.
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spelling pubmed-65559302019-06-10 Exploration of interaction scoring criteria in the CANDO platform Falls, Zackary Mangione, William Schuler, James Samudrala, Ram BMC Res Notes Research Note 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1186/s13104-019-4356-3) contains supplementary material, which is available to authorized users. BioMed Central 2019-06-07 /pmc/articles/PMC6555930/ /pubmed/31174591 http://dx.doi.org/10.1186/s13104-019-4356-3 Text en © The Author(s) 2019 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Research Note
Falls, Zackary
Mangione, William
Schuler, James
Samudrala, Ram
Exploration of interaction scoring criteria in the CANDO platform
title Exploration of interaction scoring criteria in the CANDO platform
title_full Exploration of interaction scoring criteria in the CANDO platform
title_fullStr Exploration of interaction scoring criteria in the CANDO platform
title_full_unstemmed Exploration of interaction scoring criteria in the CANDO platform
title_short Exploration of interaction scoring criteria in the CANDO platform
title_sort exploration of interaction scoring criteria in the cando platform
topic Research Note
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6555930/
https://www.ncbi.nlm.nih.gov/pubmed/31174591
http://dx.doi.org/10.1186/s13104-019-4356-3
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AT samudralaram explorationofinteractionscoringcriteriainthecandoplatform

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