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
Descripción
Sumario: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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