During this one-day, hands-on training you’ll learn to build interactive cheminformatics workflows using KNIME Analytics Platform and its Cheminformatics Extensions. This training contains several units where we'll cover a diverse set of topics such as data manipulation and interactive filtering, descriptors and fingerprints, machine learning and clustering, data set visualization and exploration. After completing this session you'll have a set of fully functional workflows and will have learned how to start from scratch to build your own.
We assume that you have basic KNIME knowledge already but you don't need to be an expert. You will need to bring your own computer, ideally with KNIME already installed. We will provide instructions and support by email to help you get things set up.
- 09:00 - Introductions / Coffee / Get to know each other
- 10:00 - Chemistry Basics: reading chemistry data; removing duplicates; computing descriptors; interactive data filtering; writing to files and Excel
- 12:00 - Lunch
- 13:00 - Working with sets of compounds: Maximum Common Substructure and Substructure Filtering
- 14:30 - Coffee Break
- 14:45 - An advanced topic chosen by attendees, some possibilities include:
- Introduction to machine learning using chemistry data: generating fingerprints, building and testing a predictive model
- Working with chemical reactions to enumerate virtual libraries; interactive data filtering