Tue, 15 Jan 2019, 16:00 CET (Berlin)

Daria Goldmann, Data Scientist Life Sciences, KNIME

Interactively search and filter Enamine REAL Space in KNIME®

KNIME Analytics Platform is an open-source tool for data analysis, manipulation, visualization, and reporting. It integrates various life science extensions thus allowing one to deploy their cheminformatics and molecular modeling practices in a continuous flow. During the webinar we’ll use an example to show how one can exploit these features to rapidly prototype ideas and share complex analyses with colleagues via KNIME.

We’ll start by exploring the bioactivities of compounds versus five biological targets in order to find the molecules with a desired selectivity profile. We’ll use a composite view with several interactive visualization elements in it. We’ll look at the bioactivities using a parallel coordinates plot, a histogram, and a hierarchical cluster view and we’ll display the individual molecules using tiles. We’ll continue by explaining how one builds such a composite view in KNIME. Next, we’ll pick the molecules with a desired selectivity profile and use them as queries to search Enamine REAL Space with the Search FTrees Fragment Space node of BioSolveIT extensions. In addition, we’ll assess Tanimoto similarity of the obtained hits and calculate their physicochemical properties using the open source RDKit extensions. Last, but not the least we’ll visually explore the results in order to prioritize the compounds.

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