Summary
Every cheminformatics workflow starts with a structure and ends with a decision. But what happens when you need to go from sketching a single molecule to enriching an entire compound library? Chemaxon’s Marvin and Chemistry Toolkit cover both ends of that journey!
In this session, Certara’s Zsolt Skribanek will walk through a real workflow, live. Starting with a few early leads drawn in Marvin and on-the-fly predictions of logP, logD, pKa and CNS properties, you will then see the same calculations scaled to a whole design set of structures with chemically intelligent toolkits. Side-by-side examples show exactly when to use each, and how to combine them.
What you’ll learn
- Draw and calculate, interactively. Create and curate structures quickly in Marvin, abstract the common scaffold, and generate a design set by using Markush enumeration capabilities, and get property predictions as you draw, with publication-ready visuals.
- Scale from one molecule to thousands. See how chemically intelligent toolkits power high-throughput batch calculation, data enrichment, and automated pipelines.
- Pick the right tool for the job. Compare Marvin’s interactive experience with the scriptable, dataset-scale power of chemically intelligent toolkits, and leave knowing when to use one, the other, or both.
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Zsolt Skribanek
Senior Application Scientist, CertaraZsolt Skribanek holds a degree in chemistry and a Ph.D. in organic chemistry from Eötvös Loránd University in Budapest. During his doctoral studies, he worked as a research scientist in the Spectroscopic Research Division of Hungary’s largest pharmaceutical company, specializing in mass spectrometry and Raman spectroscopy.
With over 20 years of experience in cheminformatics, Zsolt joined Chemaxon – acquired by Certara in 2025 – in 2016. As a Senior Application Scientist, he supports customers and distributors across the Asia-Pacific region.
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