New Ms and BS Chemical Informatics Programs Gary Wiggins Sonia Gupta Indiana University wiggins@indiana.edu August 27, 2001

Introduction Cheminformatics techniques are increasingly being used to analyze the huge volumes of chemical and biological data resulting from combinatorial synthesis and high-throughput screening programs. Scientists with both chemical and computing skills required to carry out such analyses are currently in very short supply, thus resulting in the establishment of MS programs for the training of cheminformatics specialists.

What is Cheminformatics? New academic programs in cheminformatics have been started in several universities in the last two years. An overview of the course of study at three universities shows the common topics covered in the programs at UMIST, the University of Sheffield, and Indiana University. What is Cheminformatics? “Chem(o)informatics is a generic term that encompasses the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information” (Warr, 1999).

Why Cheminformatics now? Technological developments in combinatorial synthesis and high-throughput screening have generated volumes of data that need to be processed in drug discovery programs. Explosion of both structural and bioactivity data has further hastened the need to integrate two areas of chemical computation – Chemical Information techniques & Molecular Modeling techniques. Informatics is appearing in a wide range of disciplines, e.g., Bioinformatics, Medical and Health informatics, Educational informatics etc.

Educational Requirements Despite the fact that every field of modern chemistry relies on the ability to use information technology in one form or another, each field tends to focus only on those aspects of cheminformatics that are of most importance to them. There has been a lack of recognition of cheminformatics as a distinct sub-discipline of chemistry. Hence there is a need for rigorous academic programs that could provide steady output of graduates with the cheminformatics skills required by industry.

Recent Developments in Cheminformatics Education This shortfall has been recognized well by three universities – University of Sheffield, UMIST and Indiana University, who are now offering both Bachelor’s and Master’s degrees in Cheminformatics. Although the overall structures of the programs being offered by these three universities are very similar, there are a few differences.

Content of the three MS Programs Similarities: Require students to have a first degree in chemistry or a chemistry-related subject, so they can understand the chemical concepts that underpin much of the material presented to them. Have a first part that involves a set of both required and elective taught modules, these including both chemistry- and informatics-focused modules and with each having associated tutorials, workshops and course work.

Have a second part that involves a research project or internships that leads to the presentation of a dissertation. Differences: MS program at Indiana University lasts for 2 years, as against a single year at the other two. Although there is a fair measure of agreement in the actual content being covered, relative amounts of chemical and informatics material does vary across the programs. Indiana University offers a BS program in Cheminformatics, in addition to the MS program.

Indiana University University of Sheffield UMIST Will start in September 2001. Will start in October 2001. Started in September 2000.

Degree Requirements for a BS Program at Indiana University (122 Credit Hours) Informatics Core Courses: 30 hours Informatics Electives: 9 hours Chemistry Cognate Courses: C105-C106, C341-C342, C483, C371-C372, C471-C472 (19 hours) Other General Education or Elective Courses: 64 hours