Examples of how to inspire the next generation to pursue computational chemistry / cheminformatics
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Transcript of Examples of how to inspire the next generation to pursue computational chemistry / cheminformatics
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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
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Ask the crowd
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The crowd answers
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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?
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What is computational chemistry / cheminformatics
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Earlier ways to find chemical information / structures
Aldrich catalog
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Earlier ways to visualize molecules
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Now you can print them in 3D
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Now molecules and data are everywhere
Cheminformatics – mining databases
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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)
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Who uses cheminformatics today• Drug companies• Consumer product companies• Scientific device companies• Publishers• Librarians
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Diversity - Backgrounds
Ph.D. Theoretical physical chemistry
Ph.D. Biomedical Sciences
Ph.D. Chemistry
Ph.D. Chemistry
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Diversity - Backgrounds
http://goo.gl/y6vNjo
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Can we get people outside chemistry?
• Biologists• Physicists• Computer Science• Mathematicians• Artists• Engineers
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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
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Thinking Differently
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Learning Style
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Diversity – Learning style
• Visual thinkers
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(Multidimensional) Problem solving
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Computational Chemistry is visual
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Chemistry is tactile
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Sparking an interest in science
• Pre 1950’s – books• 1950-70s – cartoons/ movies
• 2010s – mobile apps
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Chemistry is much more than Periodic table apps
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Chemistry apps• Reference data• Education• Structure drawing• Database searching• 3D viewing• Reactions &
collections• Property calculation• Model building• Graphical
presentation• Data sharing
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Valence from Molecular Materials Informatics
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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)
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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
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Games and Crowdsourcing are serious science
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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
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Encouraging higher education in the field
• Scholarships to study computational chemistry / cheminformatics
• Rewards• Jobs in the field• Visibility
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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
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Kudos- Make cheminformatics articles more visible
Antony J. Williams, RSCAdded more information on papers he has co-authored
Significantly more views
mine
Tony’s
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Lower barriers to entry for tools• Simple interfaces on software• Do not have to be a chemist to use
• Use cloud for compute power
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“by provisioning the right amount of storage and compute resources, cost can be significantly reduced with no significant impact on application performance”
Cloud
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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
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Nanotechnology
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Big DATA
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• 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?
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Future members
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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 @...
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Email: [email protected]
Slideshare: http://www.slideshare.net/ekinssean
Twitter: collabchem
Blog: http://www.collabchem.com/
Website: http://www.collaborations.com/CHEMISTRY.HTM