Assignment Sheet 1 Drug Design 2 Assignments

A 3: Column comparisons [6 points]
Copy workflow A2 to an new workflow A3 and extend this one to do the following:
1. Briefly describe what the logP is used for (2-3 sentences)
2. Compare the experimental and computed logP values for each line and append a column to the table that
holds the differece between column 2 and 3
3. Look up the structure with the highest and the lowest difference between experimental and computed logP
on the ZINC-Database zinc.docking.org. How do they look like and what is their name?
A 4: Data export in KNIME [4 points]
Copy workflow A2 to an new workflow A4 and extend this one to do the following:
1. Get the workflow to export a pdf-report of the calculations done before (e.g., mean, median, plot)
2. Export the final datatable to a csv-file with the corresponding node. Save file as A3.csv
3. Export your workflows A1, A2 and A3 to an archive
Please submit via e-mail the workflow archive, a pdf with your answers to A 0.4, A 1.4, A 3.1, and A 3.3, the pdfreport,
and A3.csv bundled as AssignmentSheet1_.tar.gz
If you have questions about the tasks or the lecture, don’t hesitate to come by or email us!
E-mail for questions and assignment submission (please include assignment number and your name into the subjectline):
dd2-ss13@informatik.uni-tuebingen.de
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