Automated QuantMap for rapid quantitative molecular network topology analysis.

ABSTRACT

SUMMARY: The previously disclosed QuantMap method for grouping chemicals by biological activity used online services for much of the data gathering and some of the numerical analysis. The present work attempts to streamline this process by using local copies of the databases and in-house analysis. Using computational methods similar or identical to those used in the previous work, a qualitatively equivalent result was found in just a few seconds on the same dataset (collection of 18 drugs). We use the user-friendly Galaxy framework to enable users to analyze their own datasets. Hopefully, this will make the QuantMap method more practical and accessible and help achieve its goals to provide substantial assistance to drug repositioning, pharmacology evaluation and toxicology risk assessment. AVAILABILITY: http//galaxy.predpharmtox.org CONTACT mats.gustafsson@medsci.uu.se or ola.spjuth@farmbio.uu.se SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.