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Feb 20, 2019

machine learning in the context of bioactivity

guest speaker:
Prof. Dr. Matthias Rarey, Center for Bioinformatics, Hamburg, Germany
23:00 CST (Shanghai),  16:00 CET (Berlin),  10:00 am EST (New York)

Jan 15, 2019

interactively search and filter Enamine REAL Space in KNIME®

guest speaker:
Daria Goldmann, Data Scientist Life Sciences, 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.

Dec 11, 2018

practical experience with FTrees searching

guest speaker:
Dr. Andrew Anighoro, Senior Scientist, Evotec

Nov 15, 2018

canceled: virtual screening of external compound collections using FTrees for HTS campaigns

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