122015

1

We will start momentarily at 2pm ET

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

1

reg

Contact ACS Webinars reg at acswebinarsacsorg

Have Questions

Use the Questions Box

Or tweet using acswebinars

Contact ACS Webinars reg at acswebinarsacsorg 2

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

122015

2

If you enjoy ACS Webinars reg every Thursdayhellip

please support the program

3

Find the many benefits of ACS membership

wwwjoinacsorg

ACS Network (search for group acswebinars)

wwwcommunitiesacsorg

reg

4

wwwfacebookcomacswebinars

122015

3

How has ACS Webinars benefited you

Be a featured fan on an upcoming webinar Write to us acswebinarsacsorg

Fan of the Week

5

ldquoI wish I had this ACS Webinar when I was a

young outstanding scientist I would like to

pass this webinar to my next generationrdquo

Lin Huang PhD

reg

6

See all of our ACS Webinets on YouTube at

httpbitlyacswebinets

ldquoACS Webinets are 2 minute segments that

bring you valuable snippets from some of our

most popular full length ACS Webinars rdquo

Q ldquoHungry for a brain snackrdquo

A on

reg

TM

TM

122015

4

7

wwwacswebinarsorgmost-popular

Enjoy our most popular ACS Webinars

reg

reg

Contact ACS Webinars reg at acswebinarsacsorg

8

How Did You Get Your Job

Everyone has a story

Share yours with Chemical amp Engineering News in 250 words or less by Oct 16 and yoursquoll 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 CampEN

Visit the CampEN homepage at httpcenmagjob

122015

5

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

9

reg

Contact ACS Webinars reg at acswebinarsacsorg

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

122015

6

11

How Data Mining Drives Pharma

Information As Raw Material and Product

Wendy Cornell PhD

ACS Fellow Webinar

October 10 2013

Phase 1 Phase 2 Pharmaco-vigilance Phase 3

Target IDValidation Lead ID Preclinical

Development Lead

Optimization

Information drives decision making at each stage of the drug discovery process

122015

7

Search for

ndash Exact or similar matches

ndash Consensus or trends

ndash Novel information

13

Different types of questions can be answered with data and text mining

New

Question 1

Have you done a Google search in the last 24 hours

1 Yes

2 No

14

122015

8

15

Mining of protein sequence and crystal structure databases supports target validation and lead finding and optimization

Target

protein

sequence

Protein

Sequence

Database

Protein

Databank

(PDB)

16

Proprietary compound databases contain the many compounds made in pursuit of the final drug

Proprietary

Compound

Database

JANUVIA SINGULAIR ISENTRESS VICTRELIS ZOCOR CLARINEX

CRIXIVAN

Molecules to test

in experimental

assays

Query

molecule

122015

7

Search for

ndash Exact or similar matches

ndash Consensus or trends

ndash Novel information

13

Different types of questions can be answered with data and text mining

New

Question 1

Have you done a Google search in the last 24 hours

1 Yes

2 No

14

122015

8

15

Mining of protein sequence and crystal structure databases supports target validation and lead finding and optimization

Target

protein

sequence

Protein

Sequence

Database

Protein

Databank

(PDB)

16

Proprietary compound databases contain the many compounds made in pursuit of the final drug

Proprietary

Compound

Database

JANUVIA SINGULAIR ISENTRESS VICTRELIS ZOCOR CLARINEX

CRIXIVAN

Molecules to test

in experimental

assays

Query

molecule

122015

8

15

Mining of protein sequence and crystal structure databases supports target validation and lead finding and optimization

Target

protein

sequence

Protein

Sequence

Database

Protein

Databank

(PDB)

16

Proprietary compound databases contain the many compounds made in pursuit of the final drug

Proprietary

Compound

Database

JANUVIA SINGULAIR ISENTRESS VICTRELIS ZOCOR CLARINEX

CRIXIVAN

Molecules to test

in experimental

assays

Query

molecule

122015

9

17

Text mining for discovery and competitive intelligence

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

Moumlbitz H Neumann U

Source

Department of Global Discovery Chemistry Institutes for

BioMedical Research Novartis Pharma AG CH-4057

Basel Switzerland Electronic address

heinrichrueegernovartiscom

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 APP5116 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

Medline

Patents

Company News

Conference Abstracts

Clinical Trials

NIH Grants

Targets

Compounds

Natural language processing (NLP) - Linguistic analysis of textual information with extraction of entities and assertions

bull Groups words into meaningful units

bull 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 andor therapeutically administered cytokines

122015

10

19

I2E presents extracted assertions in standardized format

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

20

122015

11

21

Text mining for FDA required adverse event monitoring of medical literature

Medline

Embase

Merck product

list

(400+) ICSR FDA

22

Opportunities are emerging to mine real world health data

Electronic health

records

Social Media

Monitoring apps

or devices

Why are patients

switching

treatments

How do factors

such as diet

exercise or sleep

impact symptoms

What co-morbidities

are seen

Reasons

Examples

Trends

122015

12

23

Informed Decisions

Predictive Modeling amp Analytics

Visualization

Search amp Access

Integration

Data Creation amp Acquisition

Stewardship

Governance

Data and information are the foundations of informed decision making

Mining of external

data starts

with search

and access

Mining of proprietary

data starts with

data creation

and stewardship

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

24

122015

13

Career opportunities in informatics

bull Bioinformatics and medical informatics

bull Cheminformatics

bull Natural language processing (NLP)

bull Semantic engineering

bull Mathematical modeling and optimization

bull Statistics and ldquoData sciencesrdquo

bull Software Engineers (Big Data technologiesHadoop ecosystem)

25

26

Thank you Questions

122015

14

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

28

reg

Contact ACS Webinars reg at acswebinarsacsorg

122015

11

21

Text mining for FDA required adverse event monitoring of medical literature

Medline

Embase

Merck product

list

(400+) ICSR FDA

22

Opportunities are emerging to mine real world health data

Electronic health

records

Social Media

Monitoring apps

or devices

Why are patients

switching

treatments

How do factors

such as diet

exercise or sleep

impact symptoms

What co-morbidities

are seen

Reasons

Examples

Trends

122015

12

23

Informed Decisions

Predictive Modeling amp Analytics

Visualization

Search amp Access

Integration

Data Creation amp Acquisition

Stewardship

Governance

Data and information are the foundations of informed decision making

Mining of external

data starts

with search

and access

Mining of proprietary

data starts with

data creation

and stewardship

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

24

122015

13

Career opportunities in informatics

bull Bioinformatics and medical informatics

bull Cheminformatics

bull Natural language processing (NLP)

bull Semantic engineering

bull Mathematical modeling and optimization

bull Statistics and ldquoData sciencesrdquo

bull Software Engineers (Big Data technologiesHadoop ecosystem)

25

26

Thank you Questions

122015

14

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

28

reg

Contact ACS Webinars reg at acswebinarsacsorg

122015

12

23

Informed Decisions

Predictive Modeling amp Analytics

Visualization

Search amp Access

Integration

Data Creation amp Acquisition

Stewardship

Governance

Data and information are the foundations of informed decision making

Mining of external

data starts

with search

and access

Mining of proprietary

data starts with

data creation

and stewardship

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

24

122015

13

Career opportunities in informatics

bull Bioinformatics and medical informatics

bull Cheminformatics

bull Natural language processing (NLP)

bull Semantic engineering

bull Mathematical modeling and optimization

bull Statistics and ldquoData sciencesrdquo

bull Software Engineers (Big Data technologiesHadoop ecosystem)

25

26

Thank you Questions

122015

14

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

28

reg

Contact ACS Webinars reg at acswebinarsacsorg

122015

13

Career opportunities in informatics

bull Bioinformatics and medical informatics

bull Cheminformatics

bull Natural language processing (NLP)

bull Semantic engineering

bull Mathematical modeling and optimization

bull Statistics and ldquoData sciencesrdquo

bull Software Engineers (Big Data technologiesHadoop ecosystem)

25

26

Thank you Questions

122015

14

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

28

reg

Contact ACS Webinars reg at acswebinarsacsorg

122015

14

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

28

reg

Contact ACS Webinars reg at acswebinarsacsorg

122015

15

Stay Connectedhellip

LinkedIn (search group for acswebinars)

wwwtwittercomacswebinars

wwwfacebookcomacswebinars

29

reg

Email ACS Webinars reg at acswebinarsacsorg

How Data Mining Drives Pharma

Information as a Raw Material and Product

Slides available now Presentation available ONE WEEK after the webinar

httpacswebinarsorgbig-data

reg

Contact ACS Webinars reg at acswebinarsacsorg

Dr Wendy Cornell Head of Informatics IT

Proprietary Information and

Knowledge Management

Merck

Dr William Carroll

ACS Board Chair

122015

16

How has ACS Webinars benefited you

Be a featured fan on an upcoming webinar Write to us acswebinarsacsorg

Fan of the Week

31

ldquoI wish I had this ACS Webinar when I was a

young outstanding scientist I would like to

pass this webinar to my next generationrdquo

Lin Huang PhD

reg

If you enjoyed this ACS Webinar todayhellip

please support the program

Find the many benefits of ACS membership

wwwjoinacsorg

ACS Network (search for group acswebinars)

wwwcommunitiesacsorg

32

reg

122015

17

33

How Did You Get Your Job

Everyone has a story

Share yours with Chemical amp Engineering News in 250 words or less by Oct 16 and yoursquoll 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 CampEN

Visit the CampEN homepage at httpcenmagjob

ACS Webinars reg does not endorse any

products or services The views expressed in

this presentation are those of the presenter

and do not necessarily reflect the views or

policies of the American Chemical Society

34

reg

Contact ACS Webinars reg at acswebinarsacsorg

122015

18

Upcoming ACS Webinars wwwacswebinarsorg

Thursday October 17 2013

ldquo2013 Chem Entrep Seriesrdquo

9 Lessons for Innovators and Finishing

Your Business Plan

Neil Senturia CEO Blackbird Ventures

Barbara Bry COO Blackbird Ventures

Thursday October 24 2013

ldquoThe Chemistry of Motorcycles and Cars

Lighting Fires that Move Tiresrdquo

Dr Terry Hogan Senior Research Associate Bridgestone

Dr John Manka Global Department Manager Lubrizol

Additives

Dr Matt Crowe Analytical Chemist Dow Chemical

35

reg

Contact ACS Webinars reg at acswebinarsacsorg