Virtual High Throughput Screening

KNIME has also been successfully applied to vHTS data (Virtual High Throughput Screening). The challenge of processing huge amounts of data (several GB) is mastered by most KNIME nodes without any difficulties. The results of predicting the activity of yet untested compounds can be visualized by the Enrichment Plotter, for example, which was specially developed for this purpose (see figure). Another useful tool for inspecting the data is the so-called neighborgram, where the neighborhood of data points labeled as "active" are shown. (The neighborgrams exist as an additional feature for KNIME; more information and download information can be found here). The colors of the points indicate the activity of the molecules represented by the data points.



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