The goal of this lesson is to have students use a Jupyter notebook and Chemcompute. This can serve as a first point of use for these resources and requires no adjustment to nor generation of code. They will use their existing data (from Virtual Screening 1 lab with docking scores and compound names) If not existing data, a sample data set (bestranking.lst) is provided in the repository. Students using this lesson are first and second year undergraduates in a CURE (course based undergraduate research-experience).
Time Required: about 20-30 minutes if connecting to Chemcomputer works smoothly.
Provide a brief overview of the structure of your module or lesson as an enumerated list below:
- SubscoresScatterPlot
- Directory: `virtual-screening-analysis'
- Description: Generate scatter plots and best fit lines from docking data
- Time: 20-30 minutes