Welcome to I571!

Welcome to I571 Introducing Cheminformatics: Navigating the world of chemical data at Indiana University, run by David Wild. The class covers basic techniques of managing and analyzing chemical data on computers, including representation of 2D and 3D chemical structures, chemical structure databases, chemical structures on the web and in the scholarly literature, as well as reviewing applications and algorithms such as cluster and diversity analysis, QSAR, predictive modeling, and data mining. The course is being run in the Autumn of 2015, start date August 24, but you are welcome to use the course materials at any time. You might also consider visiting the LearnCheminformatics.com site where you can access the Introducing Cheminformatics textbook.

Signing up as a for-credit student - IU students can sign up for this as a 3 credit hour course using section #30761 (residential), #34705 (online) or #36485 (online Data Science). For-credit students must complete the assignments by the specified dates to receive credit. All grading etc. will be done through the I571 Canvas Website.

Using the Canvas site for discussion and interaction. We intend that most of the interaction among students, and between students and the instructor, will be done using the I571 Canvas Website

Classroom sessions will be held on an as needed basis in Informatics East 122, with classroom space available Mondays and Wednesdays 11.15am-12.30pm Eastern Time.

Non-classroom sessions mostly include a short YouTube video and background materials on pages on this Wiki, and are linked from the syllabus section below. They should be completed within the specified timeframes, and questions and comments should be posted on the I571 Google Forum.

product_thumbnail.jpegClass textbook. The class textbook is the Introducing Cheminformatics self-study guide. All students should purchase a copy of this book.

To tweet about this class, use hashtags #i571 and #cheminformatics. For a meta-discussion about cheminformatics education, please check out the Cheminformatics Education Google+ Community.


1. Introduction

2. 2D & 3D Chemical Structure Representation & Use (Weeks 1-5)

3. Analysis and Predictive Modeling (weeks 6-9)

4. Applications (weeks 10-15)

Graded Assignments & Coursework

Grading for the for-credit students will be through 6 assignments, which will be posted below 70%), plus a final exam (30%). The assignments are due by 5pm on November 30th.

Assignment 1 - 2D representation
Assignment 2 - Similarity Calculation and Database Searching
Assignment 3 - Searching the web for chemical information
Assignment 4 - Molecular Modeling
Assignment 5 - Predictive Modeling
Assignment 6 - Pharmacophore modeling and Virtual Screening with Ligand Scout

Alternate Learning Resources

Texts & Readings

Online resources and talks