Virtual Classrooms and ELearning: Bringing Cheminformatics Training Into Academic and Industrial Set

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Virtual Classrooms and E-Learning Bringing
Cheminformatics Training Into Academic and
Industrial Settings
CUP VI Santa Fe, New Mexico February 22, 2005
Norah MacCuish and John MacCuish
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National Science FoundationDisclaimer

• Our research results are based upon work
  supported by the National 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.

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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

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What is a SBIR Grant

• SBIR Small Business Innovative Research
• To help start or expand a business
• Funding Agencies 11 Federal agencies, e.g. DOD,
  DOE, NIH, NSF, Homeland Security, etc
• Each agency has a congressional mandate to use a
  portion (10) of its non-core program budget to
  fund SBIR grants.
• Each agency posts solicitations for proposals,
  either as grants or contracts

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SBIR (Small Business Innovation Research) is a
federal government program administered by 11
federal agencies for the purpose of helping to
provide early-stage Research and Development
funding to small technology companies (or
individual entrepreneurs who form a company).  
Solicitations are released periodically from each
of the agencies and present technical topics of
RD which the agency is interested in funding.  
Companies are invited to compete for funding by
submitting proposals answering the technical
topic needs of the agency's solicitation.   Each
of these 10 agencies have various needs and
flavors of the SBIR program and you can learn
more about them by visiting their sites.   A list
of agency sites is available at
http//www.zyn.com/sbir/agsites
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SBIRs Pros and Cons
Pros
Cons

• Intellectual property is 100 owned by small
  business
• Free Money
• NSF has Phase IIb, any PO for product or service
  contract or investment of 100,000 or more,
  receive 50 matching
• Outside evaluation of your Companys
  Commercialization Plans

• Bookkeeping and reporting requirements are
  involved.
• Phase I odds of funding 1/10, Phase II odds 1/3,
  only Phase I awardees can apply for Phase II.
• You have to work very hard for Free Money
  writing grants can be quite painful

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Choosing and Agency

• NSF vs Department of Education
• NSF has larger budget, so larger sums for SBIR
  funding
• Department of Education solicitations primary
  focus on speech enabling technologies
• NSF had a solicitation on virtual classroom
  technology for rural learning.
• NSF mandate is to support research in education

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NSF SBIR Budget
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Mesas NSF SBIR Grant Timeline
7/27/04
Phase II Proposal Due
2/04 Started Phase II Commercialization Plan with
Dawnbreaker
10/30/03 Phone Call From Project Manager
6/12/03 Phase I Proposal Submitted To the NSF
6/04
1/04
7/15/04
1/1/03 NSF Solicitation Released on Virtual
classrooms
Phase I Final Report Due
Phase I Feasibility study for Cheminformatics
Teaching Tools
Phase IIb
2/07 Final Report
8/05 6 month report
2/06 1 year report
8/06 18 month report
3/05
Phase II Cheminformatics Teaching Tools for the
Cheminformatics Virtual Classroom
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Phase I Team
Grant and NSF Funded

• 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

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Compound substructure analysis with ChemTattoo
via the cheminformatics virtual classroom Phase
I prototype.
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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.
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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 unviersity
  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 e-learning market

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Amusing Reviewer Comments

• I believe that this excellent proposal
  represents exactly the sort of research that
  should be funded by SBIR. The work is
  innovative, there is a great need for the product
  there are significant secondary benefits in
  improved and accelerated drug development and
  efficient marketing and sales for a host of
  products many offered by other firms, the
  principals are extremely capable and committed,
  and the immediate market is too small to interest
  large firms. (excellent reviewer)
• The most impressive testament to the
  capabilities of the firm are the partnerships
  they have formed with other cheminformatics and
  biotech tools firms (e.g. OpenEye, AccuSoft)
  (excellent reviewer)
• There are commercial software versions that
  exhibit the necessary technical capabilities
  (e.g. Scitegic Pipeline Pilot and Spotfire),
  although they do not provide the accompanying
  teaching modules. Commercial vendors do provide
  attractive licensing models for academic
  departments. (fair reviewer)

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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
• John MacCuish
• Mitch Chapman
• Vendor Participants
• OpenEye
• Accusoft
• EduSoft
• Sunset Molecular

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Pedagogical Team Requirements

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

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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 with.

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The Plan

• Modular
• Emphasis on software use
• Topics
• 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,200
  3.

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E-learning
The delivery of a learning, training or education
program by electronic means. E-learning 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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E-learning 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/co
ntents.htm
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Whos on Board?

• "We have been able to provide five times as much
  content, at one-third the cost, with
  e-learning,Nancy Lewis, director of worldwide
  management development at IBM
• Cisco is moving 100 of its courses online.
• CLO (chief learning officer) positions are being
  created, they reports to the CEO, and is a
  lateral position to the CFO

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Pharmaceutical/Biotech Interest in the
Cheminformatics Virtual Classroom

• I think your approach is very pragmatic and does
  have an earning potential in industry. This is
  partially because one day of training can cost
  from 2000-4000 per day, so companies will spend
  significant amounts of cash on web-training which
  they can use an unlimited number of times at the
  click of a mouse. industrial e-trainer at a
  pharmaceutical company
• For larger multi-site companies e-learning
  facilitates consistent training
• For smaller companies cost effective both in
  terms of travel/course costs as well as
  maximizing worker efficiency

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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, LLC