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

Ask the crowd

The crowd answers

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?

What is computational chemistry / cheminformatics

Earlier ways to find chemical information / structures

Aldrich catalog

Earlier ways to visualize molecules

Now you can print them in 3D

Now molecules and data are everywhere

Cheminformatics – mining databases

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)

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

Diversity - Backgrounds

Ph.D. Theoretical physical chemistry

Ph.D. Biomedical Sciences

Ph.D. Chemistry

Ph.D. Chemistry

Diversity - Backgrounds

http://goo.gl/y6vNjo

Can we get people outside chemistry?

• Biologists• Physicists• Computer Science• Mathematicians• Artists• Engineers

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

Thinking Differently

Learning Style

Diversity – Learning style

• Visual thinkers

(Multidimensional) Problem solving

Computational Chemistry is visual

Chemistry is tactile

Sparking an interest in science

• Pre 1950’s – books• 1950-70s – cartoons/ movies

• 2010s – mobile apps

Chemistry is much more than Periodic table apps

Chemistry apps• Reference data• Education• Structure drawing• Database searching• 3D viewing• Reactions &

collections• Property calculation• Model building• Graphical

presentation• Data sharing

Valence from Molecular Materials Informatics

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)

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

Games and Crowdsourcing are serious science

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

Encouraging higher education in the field

• Scholarships to study computational chemistry / cheminformatics

• Rewards• Jobs in the field• Visibility

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

Kudos- Make cheminformatics articles more visible

Antony J. Williams, RSCAdded more information on papers he has co-authored

Significantly more views

mine

Tony’s

Lower barriers to entry for tools• Simple interfaces on software• Do not have to be a chemist to use

• Use cloud for compute power

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

Cloud

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

Nanotechnology

Big DATA

• 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?

Future members

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 pmLOCATION: 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 amLOCATION: 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 amLOCATION: 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 pmLOCATION: 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 amLOCATION: 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 amLOCATION: 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 pmLOCATION: Palace Hotel, Room: California Parlor

You can find me @...

Email: ekinssean@yahoo.com

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Blog: http://www.collabchem.com/

Website: http://www.collaborations.com/CHEMISTRY.HTM