Interactively search and filter Enamine REAL Space in KNIME®

webinar

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.

Current news

category
Events
Upcoming Lunch Workshops in San Diego & San Francisco
July 4, 2025 16:30 CEST
Why not make good use of an extended lunch break for a change? Join the BioSolveIT team for two informal lunch events in San Diego and San Francisco, featuring a short workshop on efficient strategies for exploring chemical space and processing large molecular datasets — key topics in early-stage drug...
Read on
category
Events
Announcing BioSolveIT's DrugSpace Symposium 2025: Bridging Science
June 26, 2025 09:43 CEST
We are pleased to announce the fourth edition of the BioSolveIT DrugSpace Symposium, taking place on September 24–25, 2025. This year’s theme, “Bridging Science,” highlights the growing importance of interdisciplinary collaboration in driving innovation across the drug discovery landscape. As the field evolves, it becomes increasingly clear that real progress...
Read on
Psst... Are You Following Us Yet? Follow the Science (and a Bit More)
June 25, 2025 08:44 CEST
There’s a lot going on behind the scenes—ideas taking shape, tools evolving, science in motion. And while the website tells you what our software does, our social media gives you a look at how it lives. We’re active on LinkedIn, BlueSky, and YouTube, sharing everything from scientific snapshots to educational...
Read on