1. Virtual Classrooms and E-Learning : Bringing Cheminformatics Training Into Academic and Industrial Settings ChemAxon Users Group Meeting May 19-21, 2005 TJ O'Donnell Norah MacCuish and John MacCuish

2. The Motivation of the Cheminformatics Virtual Classroom Bring Mesa Analytics & Computing Software into the hands of researchers Motivate research with our tools Longer term marketing advantage

3. National Science Foundation Disclaimer Science Foundation Small Business Innovation Research (SBIR) Program under Grant No. 0450457. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation -- Mesa Analytics & Computing, LLC NSF awards SBIR grants to small businesses for risky, novel research with a potential for commercialization. Through SBIR and the related Small Business Technology Transfer (STTR) programs, NSF encourages partnerships between the small business and the academic sectors to develop a technology base for commercialization.

4. Phase I Team Norah MacCuish PI (principal investigator) John MacCuish – Mesa software TJ ODonnell (ODonnell Associates)– web development Tudor Oprea (University of New Mexico) – pedagogical team member Jack Thatcher (Dawnbreaker) – commercialization consultant Vendor Participants – OpenEye and ChemAxon Mesa Funded Mitch Chapman (Desert Moon) – software design and gui Andrew Dalke (Dalke Scientific Software) – Mesa software design Grant and NSF Funded

5. Compound substructure analysis with ChemTattoo and MarvinView, using the cheminformatics virtual classroom Phase I prototype.

6. The Clustering course portion of the virtual chemoinformatics classroom Phase I prototype. MarvinView from ChemAxon and OEChem from OpenEye Scientific Software, Inc are third party software that facilitates Mesas underlying software suite.

7. The interactive dendrogram and level selection viewer that students use to view the contents of each cluster using MarvinView.

8. Phase I Summary – What we learned Yes it is feasible to deliver our software via a web or virtual environment! Whew! Many commercial software vendors do not provide reasonable licensing schemes for universities, especially for products which the university views as a small part of a course and not the whole. Affordability is key Software needs to have ease of delivery, no systems help to install, web is ideal, especially for universities overseas Software tools need to teach concepts which fit into a semester or course timeframe Our tools are just a portion of what are needed for a cheminformatics virtual classroom. We needed more vendor participation. Modular design so professors can pick and choose which modules work for their courses. Possible Industrial eLearning market

9. Phase II Team PI – Norah MacCuish Pedagogical Team Gerry Maggiora University of Arizona School of Pharmacy Glen Kellogg Virginia Commonwealth University School of Pharmacy David Wild University of Michigan Manufacturing Engineering Department Gary Wiggins Indiana University Cheminformatics Department David Bevan Virginia Tech Department of Biochemistry Tudor Oprea University of New Mexico Department of Biocomputing E-Learning Expert – Marty Siegel IU Informatics Department Development Team -Consultant TJ ODonnell Development Team – Mesa Analytics & Computing, LLC John MacCuish Mitch Chapman Vendor Participants OpenEye Accusoft EduSoft Sunset Molecular ChemAxon

10. Pedagogical Team Requirements Teaching or soon to be teaching courses requiring cheminformatics software Provide design and module testing feedback Provide student testing feedback eLearning perspective from Marty Siegel who will coordinate all the academic feedback

11. Vendor Participants Requirements All vendors are providing 2 year free licenses for their products for up to 10 university testing sites Believe in free licensing of their software to universities See this as an opportunity to increase the market share for their commercial products Appreciate the advantage of their products being part of the virtual classroom at no additional cost to them. Easy to work withth.

12. The Plan Modular Emphasis on concept learning via tool use Topics – Dictated by Pedagogical Team and Vendor software. e.g. Database, QSAR,etc. Academic Setting Course Compliant Chemoinformatics in Drug Discovery, Oprea, Methods and Principles in Medicinal Chemistry(23), 2005. An Introduction to Chemoinformatics, Leach and Gillet, Kluwer Academic Publishers, 2003. Chemoinformatics,Gasteiger and Engel,Wiley- VCH,2003.

13. eLearning The delivery of a learning, training or education program by electronic means. eLearning involves the use of a computer or electronic device (e.g. a mobile phone) in some way to provide training, educational or learning material.

14. eLearning Motivators for Academic Institutions Competition for Students 50% of Higher Education Students are >21 years of age according to National Committee of Enquiry into Higher Education (2001) Corporate Universities and Virtual Universities Keeping apace with technology Unless we have an education system that can be continually creative and responsive to the environment around it - and that includes the technological environment - we will not have an education system fit for the 21st century. It's too fast moving. -Diana Laurillard head of the UKs eLearning strategy unit http://education.guardian.co.uk/elearning/story/0,10577,1089683,00.html Consistency in courses offered across multiple university sites and 24/7 availability of course materials Electronic course management – grading and testing systems

15. eLearning Motivators for Industry Global Economy staff located around the world, across several sites and time zones Time to Market product-launch information needs to reach thousands of sales, support and management professionals who are decentralized -- perhaps around of the world -- Cost Savings save between 50% to 70% with replacement of instructor-led training with alternative electronic delivery http://www.forbes.com/specialsections/elearning/contents.htm

16. Acknowledgments Development Team TJ ODonnell – ODonnell Associates Mitch Chapman – Mesa Analytics & Computing, LLC John MacCuish – Mesa Analytics & Computing, LLC Pedagogical Team Tudor Oprea, University of New Mexico Glen Kellogg, Virginia Commonwealth University Gerry Maggiora, University of Arizona Gary Wiggins, Indiana University David Bevan, Virginia Technology David Wild, University of Michigan Marty Siegal, Indiana University Vendor Participants OpenEye Scientific Software Accusoft ChemAxon Sunsetmolecular EDUSoft Mesa Analytics & Computing, L LC