A talk given at the ACS CINF session in SF on inspiring the next generation to pursue the topic

1. Examples of How to
Inspire the Next
Generation to Pursue
Computational
Chemistry /
Cheminformatics
Sean Ekins1 & Alex M. Clark2
1Collaborations in Chemistry,
5616 Hilltop Needmore Road, Fuquay
Varina, NC27526, USA.
2Molecular Materials Informatics, 1900
St. Jacques #302, Montreal, Quebec,
Canada H3J 2S1

2. Ask the crowd

3. The crowd answers

4. Why start with a Tweet?
• The next generation will likely communicate
differently
• They will find out about careers from “non
traditional” sources
• They will rely on social networks more
• What will succeed social networks?
• Next generation communications methods?

5. What is computational chemistry /
cheminformatics

6. Earlier ways to find chemical
information / structures
Aldrich catalog

7. Earlier ways to visualize molecules

8. Now you can print them in 3D

9. Now molecules and data are everywhere
Cheminformatics – mining databases

10. What if our databases did more than house
data – controlling its creation
• Enable connections to vendors
– Assay Depot, CROs etc
• Facilitate outsourcing, insourcing data, cpds
• Control lab equipment remotely, data upload
• Control lab staffing, resources, plan useage
• Why own the lab when someone else can –
but you control it (wherever it is)

11. Who uses cheminformatics today
• Drug companies
• Consumer product companies
• Scientific device companies
• Publishers
• Librarians

12. Diversity - Backgrounds
Ph.D. Theoretical physical chemistry
Ph.D. Biomedical Sciences
Ph.D. Chemistry
Ph.D. Chemistry

13. Diversity - Backgrounds
http://goo.gl/y6vNjo

14. Can we get people outside chemistry?
• Biologists
• Physicists
• Computer Science
• Mathematicians
• Artists
• Engineers

15. If Cheminformatics is to prosper..
• Use Models in new ways
• Use software in new areas
• Develop new approaches to old
problems
• Combine methods from different fields
• Show value of technology
• Adapt as field changes
– Chemogenomics
– Chemoproteomics
– ChemoMetabolomics
Plant Physiol. 2012 Nov;160(3):1160-3

16. Thinking Differently

17. Learning Style

18. Diversity – Learning style
• Visual thinkers

19. (Multidimensional) Problem solving

20. Computational Chemistry is visual

21. Chemistry is tactile

22. Sparking an interest in science
• Pre 1950’s – books
• 1950-70s – cartoons/ movies
• 2010s – mobile apps

23. Chemistry is much more than Periodic
table apps

24. Chemistry apps
• Reference data
• Education
• Structure drawing
• Database searching
• 3D viewing
• Reactions & collections
• Property calculation
• Model building
• Graphical presentation
• Data sharing

25. Valence from Molecular Materials
Informatics

26. Apps exposing data and cheminformatics
TB Mobile
Clark et al., J Cheminformatics
5: 13 (2014)
Ekins et al., J Cheminformatics
5:13 (2013)
Green solvents and Lab Solvents
ACS Sustain Chem Eng
1: 8-13 (2013)

27. Capture Science Discussions
A flipboard for science
#ODDT
iOS only
Embraced by rare disease
advocates
Getting people to share
data openly is a
challenge
NIH SBIR reviewers want
closed systems to
preserve IP
Developed with Alex Clark
Open Drug Discovery Teams – brings data from Twitter and the internet together
Ekins et al., Mol Informatics, 31: 585-597, 2012
http://goo.gl/r9NP7p

28. Games and Crowdsourcing are serious science

29. Can we create chemistry games / apps
for younger children
• Simple concepts
• Finding molecules
• Hiding molecules in protein structures
• Building molecules
• Bring the fun of wet chemistry into an app
(color changes, sounds, VIDEO reactions)
• Use popular characters - endorsements
• FUN

30. Encouraging higher education in the field
• Scholarships to
study
computational
chemistry /
cheminformatics
• Rewards
• Jobs in the field
• Visibility

31. Knowing what to look for
• How does the next generation find out about
cheminformatics / computational chemistry
• Browsing books / journals ..rarely happens
• Browsing websites
• Push information to likely students

32. Kudos- Make cheminformatics articles more visible
Antony J. Williams, RSC
Added more information on papers
he has co-authored
Significantly more views
mine
Tony’s

33. Lower barriers to entry for tools
• Simple interfaces on software
• Do not have to be a chemist to use
• Use cloud for compute power

34. “by provisioning the right amount of storage and compute resources, cost can be significantly
reduced with no significant impact on application performance”

35. What will cheminformatics be in the future?
• Massive compound libraries
• Small -Nanotechnology
– Making molecules
– Detecting interactions with
biological systems
– Environmental effects
• Massive - Systems Biology
– Chemistry / Bioinformatics/
Physics
– Complexity

36. Nanotechnology

38. • How can ACS help - Think about the next generation
• Inspiration needs strong voices, visibility
• Science that has impact, recognition, rewards
• Traditional funding – conservative ideas
• Fund what we do not know
• Imagine the future
• Learn from other industries
• Crowdsource ideas?

39. Future members

40. PAPER ID: 22104 “Collaborative sharing of molecules and data in the mobile age” (final paper number: 43)
DIVISION: COMP; DAY & TIME OF PRESENTATION: August 10, 2014 from 4:45 pm to 5:15 pm
LOCATION: Moscone Center, West Bldg., Room: 2005
PAPER ID: 22094 “Expanding the metabolite mimic approach to identify hits for Mycobacterium tuberculosis ” (final paper number: 78)
DIVISION: COMP: DAY & TIME OF PRESENTATION: August 11, 2014 from 9:00 am to 9:30 am
LOCATION: Moscone Center, West Bldg., Room: 2005
PAPER ID: 22120 “Why there needs to be open data for ultrarare and rare disease drug discovery” (final paper number: 48)
DIVISION: CINF:SESSION DAY & TIME OF PRESENTATION: August 11, 2014 from 10:50 am to 11:20 am
LOCATION: Palace Hotel, Room: Marina
PAPER ID: 22183 “Progress in computational toxicology” (final paper number: 125)
DIVISION: TOXI: DAY & TIME OF PRESENTATION: August 12, 2014 from 6:30 pm to 10:30 pm
LOCATION: Moscone Center, North Bldg. , Room: 134
PAPER ID: 22091 “Examples of how to inspire the next generation to pursue computational chemistry/cheminformatics” (final paper
number: 100)
DIVISION: CINF: Division of Chemical Information DAY & TIME OF PRESENTATION: August 13, 2014 from 8:25 am to 8:50 am
LOCATION: Palace Hotel, Room: Presidio
PAPER ID: 22176 “Applying computational models for transporters to predict toxicity” (final paper number: 132)
DIVISION: TOXI: DAY & TIME OF PRESENTATION: August 13, 2014 from 9:45 am to 10:05 am
LOCATION: InterContinental San Francisco, Room: Grand Ballroom A
PAPER ID: 22186 “New target prediction and visualization tools incorporating open source molecular fingerprints for TB mobile version 2”
(final paper number: 123)
DIVISION: CINF: DAY & TIME OF PRESENTATION: August 13, 2014 from 1:35 pm to 2:05 pm
LOCATION: Palace Hotel, Room: California Parlor
You can find me @...

41.  Email: ekinssean@yahoo.com
 Slideshare: http://www.slideshare.net/ekinssean
 Twitter: collabchem
 Blog: http://www.collabchem.com/
 Website: http://www.collaborations.com/CHEMISTRY.HTM