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

Bring Mesa Analytics & Computing Software into the hands of researchers
Motivate research with our tools
Longer term marketing advantage

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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
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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.

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

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

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 Mesa’s underlying software suite.

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

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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

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

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

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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
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See this as an opportunity to increase the market share for their commercial products
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Appreciate the advantage of their products being part of the virtual classroom at no additional cost to them.
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Easy to work with th.

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Modular
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Emphasis on concept learning via tool use
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Topics – Dictated by Pedagogical Team and
Vendor software. e.g. Database, QSAR,etc.
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Academic Setting
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Course Compliant
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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 .

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.

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Competition for Students
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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
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Keeping apace with technology
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“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. “
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Diana Laurillard head of the UK’s eLearning strategy unit
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Consistency in courses offered across multiple university sites and 24/7 availability of course materials
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Electronic course management – grading and testing systems

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Global Economy
● staff located around the world, across several sites and time zones
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Time to Market
● product-launch information needs to reach thousands of sales, support and management professionals who are decentralized -- perhaps around of the world --
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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

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