HiTSEE: A visualization tool for hit selection and analysis in high-throughput screening experiments

Abstract

We present HiTSEE (High-Throughput Screening Exploration Environment) a visualization tool for the analysis of large chemical screens for the analysis of biochemical processes. The tool supports the analysis of structure-activity relationships (SAR analysis) and, through a flexible interaction mechanism, the navigation of large chemical spaces. Our approach based on the projection of one or few molecules of interest and the expansion around their neighborhood allows for the exploration of large chemical libraries without the need to create an all encompassing overview of the whole library. We describe the requirements we collected during our collaboration with biologists and chemists, the design rationale behind the tool, and two case studies.