K-Screen: A Free Application for High Throughput Screening Data Analysis, Visualization, and Laboratory Information Management

David      Tai; Rathnam      Chaguturu; Jianwen      Fang

Abstract

High throughput screening (HTS) has emerged as an important technique for allowing researchers to rapidly profile very large numbers of chemicals against drug targets. As recent and future advances make HTS cheaper to perform on even larger scales, the amount of data that has to be processed, analyzed, and searched will only grow larger in size and harder for researchers to manually sift through. It is therefore an unavoidable requirement that institutions utilizing HTS technology will need to begin looking for effective solutions in the maturing area of laboratory information management systems like many other types of labs have already done. K-Screen is one such solution. Our initial goal with K-Screen was to have an integrated application environment that supported data analysis, management, and presentation so we could efficiently perform client requested screens and searches as well as generate detailed reports on the results of those. Previously, we had attempted but failed to locate an existing software suite that sufficiently addressed all our requirements. K-Screen is a web accessible application that offers the ability to host a large chemical structure library, process and store single-dose (primary) and dose response (secondary) screening data, perform searches based on screening results, plate coordinates, and structure, substructure and structure similarity. It uses heat maps and histograms to visualize screen or plate level statistics. Interfaces to external searches against PubChem and ZINC databases are also provided. We feel that these features make K-Screen a practical and effective alternative to other commercial or academic HTS LIMS systems.

Keywords: High throughput screen, LIMS, drug discovery, data management, data visualization, dose-response, role based access control model

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