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How Did You Get Your Job? Everyone has a story.
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Upcoming ACS Webinars www.acswebinars.org
Thursday, October 17, 2013
“2013 Chem Entrep Series” 9 Lessons for Innovators and Finishing Your Business Plan Neil Senturia, CEO, Blackbird Ventures Barbara Bry, COO, Blackbird Ventures
Thursday, October 24, 2013
“The Chemistry of Motorcycles and Cars: Lighting Fires that Move Tires” Dr. Terry Hogan, Senior Research Associate, Bridgestone Dr. John Manka, Global Department Manager, Lubrizol Additives Dr. Matt Crowe, Analytical Chemist, Dow Chemical
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How Data Mining Drives Pharma: Information as a Raw Material and Product
Dr. William Carroll ACS Board Chair
Dr. Wendy Cornell Head of Informatics IT Proprietary Information and Knowledge Management, Merck
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1/2/2015
How Data Mining Drives Pharma: Information As Raw Material and Product Wendy Cornell, Ph.D. ACS Fellow Webinar October 10, 2013
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Information drives decision making at each stage of the drug discovery process
Target ID/Validation
Lead ID
Lead Optimization
Preclinical Development
Phase 1
Phase 2
Phase 3
Pharmacovigilance
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1/2/2015
Different types of questions can be answered with data and text mining
Search for – Exact or similar matches – Consensus or trends – Novel information
New!!
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Question #1
Have you done a Google search in the last 24 hours?
1. Yes 2. No
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Mining of protein sequence and crystal structure databases supports target validation and lead finding and optimization
Protein Sequence Database Target protein sequence
Protein Databank (PDB)
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Proprietary compound databases contain the many compounds made in pursuit of the final drug
ISENTRESS
SINGULAIR
Query molecule
CRIXIVAN
CLARINEX
Proprietary Compound Database
JANUVIA
VICTRELIS
ZOCOR
Molecules to test in experimental assays
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Text mining for discovery and competitive intelligence
Targets
Medline Conference Abstracts
Compounds
Patents Company News Clinical Trials NIH Grants
Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective β-site APP-cleaving enzyme 1 (BACE1) inhibitors: Structure based design and in vivo reduction of amyloid β-peptides. Rueeger H, Lueoend R, Machauer R, Veenstra SJ, Jacobson LH, Staufenbiel M, Desrayaud S, Rondeau JM, Möbitz H, Neumann U. Source Department of Global Discovery Chemistry, Institutes for BioMedical Research, Novartis Pharma AG, CH-4057 Basel, Switzerland. Electronic address:
[email protected]. Abstract Previous structure based optimization in our laboratories led to the identification of a novel, high-affinity cyclic sulfone hydroxyethylamine-derived inhibitor such as 1 that lowers CNS-derived Aβ following oral administration to transgenic APP51/16 mice. Herein we report SAR development in the S3 and S2' subsites of BACE1 for cyclic sulfoxide hydroxyethyl amine inhibitors, the synthetic approaches employed in this effort, and in vivo data for optimized compound such as 11d.
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Natural language processing (NLP) Linguistic analysis of textual information with extraction of entities and assertions • Groups words into meaningful units • Morphology allows search for different forms of words
sentences
noun phrases match entities
verb groups match actions
SOCS-1 is a progression marker of human melanoma and may downregulate biological responses by endogenous and/or therapeutically administered cytokines.
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I2E presents extracted assertions in standardized format
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Question #2 The largest source of funding for ACS is: 1. Membership dues 2. National meeting registration fees 3. Bulk chemicals 4. ACS Publications and Chemical Abstracts Services (CAS) 5. Donations
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Text mining for FDA required adverse event monitoring of medical literature
Merck product list (400+)
Medline FDA
ICSR Embase
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Opportunities are emerging to mine real world health data
What co-morbidities are seen?
Why are patients switching treatments? How do factors such as diet, exercise, or sleep impact symptoms?
Electronic health records
Examples
Social Media
Reasons
Monitoring apps or devices
Trends
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Data and information are the foundations of informed decision making
Informed Decisions Visualization
Mining of external data starts with search and access
Predictive Modeling & Analytics Integration Search & Access
Mining of proprietary data starts with data creation and stewardship
Stewardship Data Creation & Acquisition Governance 23
Question #3 Do you use data mining or informatics in your job?
1. Yes every day
2. From time to time 3. Once or twice on special projects 4. Maybe 5. Never
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Career opportunities in informatics • Bioinformatics and medical informatics • Cheminformatics • Natural language processing (NLP) • Semantic engineering • Mathematical modeling and optimization • Statistics and “Data sciences” • Software Engineers (Big Data technologies/Hadoop ecosystem) 25
Thank you! Questions?
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1/2/2015
®
How Data Mining Drives Pharma: Information as a Raw Material and Product
Dr. Wendy Cornell
Dr. William Carroll ACS Board Chair
Head of Informatics IT Proprietary Information and Knowledge Management, Merck
Slides available now! Presentation available ONE WEEK after the webinar:
http://acswebinars.org/big-data Contact ACS Webinars ® at
[email protected]
®
Upcoming ACS Webinars www.acswebinars.org
Thursday, October 17, 2013
“2013 Chem Entrep Series” 9 Lessons for Innovators and Finishing Your Business Plan Neil Senturia, CEO, Blackbird Ventures Barbara Bry, COO, Blackbird Ventures
Thursday, October 24, 2013
“The Chemistry of Motorcycles and Cars: Lighting Fires that Move Tires” Dr. Terry Hogan, Senior Research Associate, Bridgestone Dr. John Manka, Global Department Manager, Lubrizol Additives Dr. Matt Crowe, Analytical Chemist, Dow Chemical
Contact ACS Webinars ® at
[email protected]
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®
How Data Mining Drives Pharma: Information as a Raw Material and Product
Dr. William Carroll ACS Board Chair
Dr. Wendy Cornell Head of Informatics IT Proprietary Information and Knowledge Management, Merck
Slides available now! Presentation available ONE WEEK after the webinar:
http://acswebinars.org/big-data Contact ACS Webinars ® at
[email protected]
15
1/2/2015
Fan of the Week ®
How has ACS Webinars benefited you?
“I wish I had this ACS Webinar when I was a young outstanding scientist. I would like to pass this webinar to my next generation.” Lin Huang, Ph.D.
Be a featured fan on an upcoming webinar! Write to us @
[email protected]
31
®
If you enjoyed this ACS Webinar today… please support the program!
www.join.acs.org
ACS Network (search for group acswebinars) www.communities.acs.org
Find the many benefits of ACS membership! 32
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1/2/2015
How Did You Get Your Job? Everyone has a story.
Share yours with Chemical & Engineering News in 250 words or less by Oct. 16, and you’ll be entered in a random drawing for a $200 Visa gift card. Stories will be posted online and may also appear in a Nov. 4 print article in C&EN. Visit the C&EN homepage at: http://cenm.ag/job
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1/2/2015
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Upcoming ACS Webinars www.acswebinars.org
Thursday, October 17, 2013
“2013 Chem Entrep Series” 9 Lessons for Innovators and Finishing Your Business Plan Neil Senturia, CEO, Blackbird Ventures Barbara Bry, COO, Blackbird Ventures
Thursday, October 24, 2013
“The Chemistry of Motorcycles and Cars: Lighting Fires that Move Tires” Dr. Terry Hogan, Senior Research Associate, Bridgestone Dr. John Manka, Global Department Manager, Lubrizol Additives Dr. Matt Crowe, Analytical Chemist, Dow Chemical
Contact ACS Webinars ® at
[email protected]
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