Cheminformatics Education, November 2008 

Undergraduate courses may familiarize students with the practical aspects of cheminformatics but the students are unlikely to be aware of many of the important applications in, for example, drug discovery, and they will not have many of the requisite IT skills. Multi-disciplinary programs involving informatics and chemistry are thus better offered at the masters level. Such courses can be offered to graduates in computer science with a good knowledge of chemistry as well as to chemists,¹³ but at Sheffield and Strasbourg, chemistry, not computer science, is a prerequisite for the MSc.

The cheminformatics research group at the University of Sheffield has several decades of experience in training scientists to PhD level, many of whom now hold senior positions in the field throughout the world. In 2000, its teaching activities were extended to masters level provision^12.13 with the introduction of the world’s first MSc in cheminformatics supported financially by the UK government for five years, and designed in collaboration with the U.K. pharmaceutical industry. The one-year course is divided into three semesters: two semesters of taught courses and a third semester spent on an industrially based dissertation project. The designers of the course were able to draw on existing modules already delivered at masters level (in information systems and information management) in the department.

Unfortunately the five year period is now over and the end of financial support from the UK government has led to a reduction in the number of applicants; studentships are no longer available. Changes in the funding of UK higher education mean that students are now faced with debt following undergraduate studies. Reduced student numbers mean that the previous structure for an MSc in cheminformatics is no longer effective. An MSc by research has a smaller taught component and a larger in-house research project: six months. Students join the cheminformatics research group at Sheffield.

Student supply and demand were well balanced during the period of government funding, but the end of funding has led to a decrease in recruitment and the future of the masters level training at Sheffield is currently uncertain, something that has met with considerable dismay by colleagues in industry. Two publications review developments in cheminformatics education.^14.15 Unfortunately the MSc course in Manchester, England¹⁶ described in those papers has suffered from some of the same problems as the Sheffield course and has been discontinued.

A new one year MSc course at the University of York, England¹⁷ focuses on the use of mathematics and statistics for real-world data analysis and interpretation. The program, which starts in October 2008, is said to be suitable for mathematics and computer science graduates with an interest in the application of mathematical and computational techniques to chemical problems, as well as mathematically inclined students with a background in chemistry, physics or biological science. The course is available with a flexible two-year part-time structure and Diploma and Certificate options are also available. The course is jointly run between the Mathematics and Chemistry departments.

Masters degree students in Molecular Science at the University of Erlangen-Nuremberg can specialize either in Drug Design or Materials Science. In both branches they have to take classes in theoretical chemistry that also encompass lectures and seminars in cheminformatics.

The School of Informatics at Indiana University was established in 2000. Indiana offers MSc and PhD courses in cheminformatics (but not undergraduate education). It is the only center in the United States offering formal qualifications in cheminformatics. Distance learning is available too and is surprisingly successful. Degrees available are an MS in chemical information, a PhD in informatics, with a specialism in cheminformatics, and a graduate certificate.¹⁸ There is also a strong bioinformatics group at the university.

At the Louis Pasteur University of Strasbourg, a one-year masters program in chemical informatics was created in 2001. Since 2005 the course “master en cheminformatique” has been a two year program:^6.7 three semesters of formal instruction and hands-on tutorials followed by a semester of industrial or academic training. There are 8-10 students a year. For admission a strong background in chemistry is required. With the MSc courses in cheminformatics at Sheffield and Manchester closing, the masters courses in Indiana and in Strasbourg will be the only remaining masters courses in the world in “cheminformatics” as such. Strasbourg organizes these courses for chemists, noting that Indiana organizes them for computer scientists.

The University of Massachusetts Lowell offers an MS in computer science with a bio/cheminformatics option.¹⁹ Applicants for admission to the program typically have an undergraduate degree in computer science or a related discipline such as mathematics, physics, biochemistry or engineering.

The Beilstein Institute has funded an endowed chair for cheminformatics at Johann Wolfgang Goethe University, Frankfurt-am-Main, Germany; Prof. Dr. Gisbert Schneider is the professor for cheminformatics and bioinformatics. The university has a new MSc program in computational science²⁰ targeting outstanding students with a bachelors degree in biology, chemistry, geoscience or physics, but open also to exceptional students with a degree in mathematics, computer science or engineering who also have a solid background in one of the natural sciences.

This MSc program leads students towards the current state-of-the-art of research, both with respect to their specific field within the natural sciences and with respect to computational techniques. The program covers both the basic tools for numerical simulation, provided by applied mathematics and computer science, and the formulation of efficient, yet realistic models in the individual disciplines, which requires an understanding of the scales, interactions and correlations involved. The MSc in computational science is administered jointly by the departments of biochemistry, chemistry and pharmacy, geoscience/geography, physics and computer science and mathematics, together with the Frankfurt Institute for Advanced Studies and the Center for Scientific Computing. The working language of the entire MSc program is English, consistent with the international background of the students.

The center for bioinformatics at the University of Hamburg, Germany offers a four-semester course²¹ leading to a masters degree in bioinformatics. It is designed for undergraduates in biology, chemistry, medicine, molecular life sciences, computer science and other related fields who are interested in an interdisciplinary specialization in bioinformatics or cheminformatics. This accredited study program offers excellent study conditions with three research groups in different areas. Students first learn the foundations of the subjects not studied previously. Thus graduates in the life sciences first learn the foundations of computer science and programming, while graduates in computer science first learn the foundations of chemistry and molecular biology. The students can then specialize in genome informatics, structural bioinformatics or cheminformatics. The program is completed with comprehensive elective courses in computer and life sciences.