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Cell-Based Analysis of High Throughput Screening Data for Drug Discovery

One of the first steps of drug discovery is finding chemical compounds with some activity for the chosen biological target. This search is often done by randomly screening very large numbers of compounds, thousands to hundreds of thousands. In contrast, we propose a cell-based analysis method that guides selection of compounds for screening. Starting with a screen of a relatively small subset of compounds, we identify small regions in a high-dimensional descriptor space that have a high proportion of active compounds. We use these regions to score and prioritize untested compounds for further screening. Our method is capable of finding multiple active regions and increasing the rate of finding active compounds many times over random screening.