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
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
National Science Foundation
Disclaimer
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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
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.
Phase I Team
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
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Mitch Chapman (Desert Moon) – software design and gui
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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.
Phase I Summary – What we learned
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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
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 O’Donnell
•Development Team – Mesa Analytics & Computing, LLC
John MacCuish
Mitch Chapman
•Vendor Participants
OpenEye
Accusoft
EduSoft
Sunset Molecular
ChemAxon
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Pedagogical Team
Requirements
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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
Vendor Participants
Requirements
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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
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.
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
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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,WileyVCH,2003.
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.
eLearning Motivators for Academic
Institutions
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
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. “
-Diana Laurillard head of the UK’s eLearning strategy unit
http://education.guardian.co.uk/elearning/story/0,10577,1089683,00.html
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Consistency in courses offered across multiple university sites
and 24/7 availability of course materials
Electronic course management – grading and testing systems
eLearning Motivators for Industry
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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
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http://www.forbes.com/specialsections/elearning/contents.htm
Acknowledgments
•Development Team
TJ O’Donnell – O’Donnell 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, LLC
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