Hydra: A High-throughput Virtual Screening Data Visualization and Analysis Tool

Virtual high-throughput biochemical screening offers a cost-effective alternative to the empirical testing of millions of compounds. However, virtual screening data often requires some manual processing of the data to eliminate false positives, evaluate the ligand-macromolecule fit, and identify new...

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Bibliographic Details
Published in:Procedia computer science 2016, Vol.80, p.2312-2316
Main Authors: Sera, Curtis, Matlock, Shelby, Watashiba, Yasuhiro, Ichikawa, Kohei, Haga, Jason H.
Format: Article
Language:English
Subjects:
3Dmol.js
data analysis
high-throughput screening
Virtual screening
visualization
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Summary:Virtual high-throughput biochemical screening offers a cost-effective alternative to the empirical testing of millions of compounds. However, virtual screening data often requires some manual processing of the data to eliminate false positives, evaluate the ligand-macromolecule fit, and identify new molecular interactions. This analysis is generally hindered by highly specific software and hardware requirements and complex user interfaces. Hydra is an HTML5 and JavaScript based application, which ameliorates this issue by displaying ligand-macromolecule models calculated by virtual screening programs in a single, simple online interface. The application is capable of loading raw data sets from the DOCK virtual screening platform and utilizing pre-processed datasets from other software to display compounds side-by-side in a user-defined size grid of 3Dmol.js instances. It also searches databases for selected compound information to natively display within the interface. This tool provides a highly accessible platform for streamlined virtual screening results analysis.
ISSN:1877-0509
1877-0509
DOI:10.1016/j.procs.2016.05.427