gvk bio informatics icic 2013

GVK BIO Informatics ICIC 2013 Sreeni Devidas Ph.D.

Vice President Business Development

10/22/2013 GVK BIO Confidential 2

Industry Recognition

GVK BIO INFORMATICS

3 GVK BIO Confidential 10/22/2013 GVK BIO Confidential

Knowledge

Base

Annotation & Scientific

Data Management

Predictive Analytics

IPR

Environmental Modelling and Eco-Tox Risk Assessment

BIO IT

- Patents, Journals - Public Domain Information - Client’s Proprietary data

- Small Molecules SAR - Biomarker - Clinical Trial Outcome

- Predictive Biology - Drug Repurposing - Clinical Pharmacology

- Prior Art search - FTO search - Novelty search

- Application Development - Application Integration - Application Management

- PEC Assessment Reports - Environmental Fate Registration Report - Eco toxicological Risk Assessment

COMPLETE SOLUTION FROM KNOWLEDGE MANAGEMENT TO PREDICTIVE ANALYTICS

KNOWLEDGE BASE


CTOD Clinical Trial Outcome Database

A web-based application

6.3 million small

molecules

16 million SAR points

(2.9 million Patents,

350,000 Journals)

26,000 biomarkers

17 therapeutic

areas

840 indications

(100,000

references)

A web based biomarker database

~ 1 Mn patients

2,200 trials

19 Indications

(150,000 references)

Key Differentiators

• Comprehensiveness • Current-ness • Usability • Comprehendability • Credibility

KNOWLEDGE BASE DEVELOPMENT- CUSTOM DATA CURATION FOR FIVE LEADING DATABASE PROVIDERS


REACTIONS

CLINICAL DATA CURATION

3 Million Reactions throughput per year

Developed Advanced Curation Tools to

Improve Productivity

Throughput of

600,000 Journals per

annum

Curation and Indexing of Life Sciences and Toxicology Journals

Throughput of 50,000

Trials per annum

200,000 Journals per

annum

Key Differentiators

• Comprehensiveness • Current-ness • Usability • Comprehendability • Credibility

CURATION FROM JOURNAL ARTICLES

G


Value addition through scientific data after stringent data mining and quality process

7 GVK BIO Confidential

Chemical space

Multi dimensional relational data

10/22/2013 GVK BIO Confidential

With One Of You Can Explore Data from

Chemical Structures

6.3 million

Scaffolds

~1.1 million

Frameworks or Cores

150,000

SAR Activities

~ 16 million

Targets

6200+

Pharmacokinetics/Metabolism

1.4 million

Literature Screened

3.5 million

Patents

0.07 million

(3.2 M Screened)

Articles

0.3 million

Clinical Compounds

~ 24,500

Drugs

~4750

Toxic Compounds

26,100

CLICK

Pharmacological Space

Literature Space

Clinical, Marketed

& Toxic Area


Manual curation with three levels of quality check

Standard Ontology for the data fields

Regular monthly data updates

Pharmacological Journals

Company web sites, Conferences

FDA/EMEA Docs

Patents (US, WO, EP, GB, JP)

Medicinal Chemistry Journals

Data Sources


Scientific Reviews Clinical Trail Registries


Target

Databases

Records curated from journals and patents. Popular target families like GPCR, Kinase, NHR, Peptidases etc

Drug

Database Contains information on launched drugs

Clinical

Candidate

Database

Compounds that have crossed the IND phase and either ARE or WERE in the Clinical Phase

Mechanism

based

Toxicity

Database

Contains data on the toxicity, routes of metabolism, organ-species-effects of toxicity

Med-Chem

Database

Natural Product

Database

Records curated from medicinal chemistry journals

Databases Integrated in GOSTAR Databases Integrated in GOSTAR


Many publications using GOSTAR database


S.No Title Publication Company

1

Systematic exploration of dual-acting modulators from a

combined medicinal chemistry and biology perspective

Journal Of Medicinal Chemistry Jan 3, 2013

2

Molecular clinical safety intelligence: a system for bridging clinically focused safety knowledge to early-stage drug

discovery – the GSK experience

Drug Discovery Today Volume 16, Numbers 15/16 August 2011

3 What Do Medicinal Chemists Actually Make? A

50-Year Retrospective Journal Of Medicinal Chemistry

April 25, 2011

4

Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking

1654 human protein targets by assayed compounds and molecular scaffolds

Journal of Cheminformatics 2011, 3:14

5

Are There Differences between Launched Drugs, Clinical Candidates, and Commercially Available

Compounds?

Kazuki Ohno, Yuichi Nagahara, Kazuhisa Tsunoyama, and Masaya Orita


GOSTAR database- list of publications


S.no Title Publication Authors Company

1

Systematic exploration of dual-acting modulators from a

combined medicinal chemistry and biology perspective

Journal Of Medicinal Chemistry Jan 3, 2013

Aurelie Bornot, Udo Bauer, Alastair Brown, Mike Firth, Caroline Hellawell, and Ola Engkvist

2

Molecular clinical safety intelligence: a system for bridging clinically focused safety knowledge to early-stage drug

discovery – the GSK experience

Drug Discovery Today Volume 16, Numbers 15/16 August

2011

Dana E. Vanderwall, Nancy Yuen,*, Mohammad Al-Ansari, James Bailey,

David Fram, Darren V.S. Green, Stephen Pickett, Giovanni Vitulli, Juan I. Luengo and

June S. Almenoff

3 What Do Medicinal Chemists Actually

Make? A 50-Year Retrospective Journal Of Medicinal Chemistry

April 25, 2011

W. Patrick Walters,* Jeremy Green, Jonathan R. Weiss, and Mark A.

Murcko

4

Analysis of in vitro bioactivity data extracted from drug discovery literature

and patents: Ranking 1654 human protein targets by assayed compounds and

molecular scaffolds

Journal of Cheminformatics 2011, 3:14

Christopher Southan, Kiran Boppana, Sarma A.R.P. Jagarlapudi,

Sorel Muresan

5 Physicochemical property profiles of

marketed drugs, clinical candidates and bioactive compounds

Bioorg. Med. Chem. Lett. 2009, 19 (24), 6943-6947

Christian Tyrchan, Niklas Blomberg, Ola Engkvist, Thierry Kogej, Sorel

Muresan

6 Escape from Flatland: Increasing Saturation

as an Approach to Improving Clinical Success

J. Med. Chem., 2009, 52, 6752-6756

Frank Lovering, Jack Bikker, Christine Humblet

7

Quantitative assessment of the expanding complementarity between public and

commercial databases of bioactive compounds

Journal of Cheminformatics, 2009, 1:10, 1-17

Christopher Southan, Peter Varkonyi, Sorel Muresan

8 Novel Chemical Space Exploration via

Natural Products J. Med. Chem., 2009, 52 (7),

1953-1962

Josefin Rosen, Johan Gottfries, Sorel Muresan, Anders Backlund, Tudor I.

Oprea


Contd..


9 ProSAR: A New Methodology for

Combinatorial Library Design J. Chem. Inf. Model., 2009, 49

(3), 603-614

Hongming Chen, Ulf Borjesson, Ola Engkvist, Thierry Kogej, Mats

A. Svensson, Niklas Blomberg, Dirk Weigelt, Jeremy N. Burrows, Tim

Lange

10

Gaining insight into off-target mediated effects of drug candidates with a

comprehensive systems chemical biology analysis

J. Chem. Inf. Model., 2009, 49, 308-317

Josef Scheiber, Bin Chen, Mariusz Milik, Sai Chetan K. Sukuru,

Andreas Bender, Dmitri Mikhailov, Steven Whitebread, Jacques

Hamon, Kamal Azzaoui, Laszlo Urban, Meir Glick, John W. Davies,

Jeremy L. Jenkins

11 Visual exploration of structure-activity relationship using maximum common

framework

J Comput Aided Mol Des., 2008, 22, 571-578

Sung Jin Cho, Yaxiong Sun

12 Kinase-likeness and Kinase-Privileged

Fragments: Toward Virtual Polypharmacology

J. Med. Chem., 2008, 51, 1214-1222

Alex M. Aronov, Brian McClain, Cameron Stuver Moody, Mark A.

Murcko

13 The influence of drug-like concepts on decision-making in medicinal chemistry

Nature Reviews: Drug Discovery, 2007, 6, 881-890

Paul D. Leeson, Brian Springthorpe

14 Complementarity Between Public and

Commercial Databases: New Opportunities in Medicinal Chemistry Informatics

Current Topics in Medicinal Chemistry, 2007, 7, 1502-1508

Christopher Southan, Peter Varkonyi, Sorel Muresan

15 Outsourcing lead optimization: constant

change is here to stay

Drug Discovery Today, Vol. 12, No. 1/2, 2007, 62-70

David E. Clark

16 Shape Signatures: speeding up computer

aided drug discovery Drug Discovery Today, Vol. 11,

No. 19/20, 2006, 895-904

Peter J. Meek, ZhiWei Liu, LiFeng Tian, Ching Y. Wang, William J.

Welsh, Randy J. Zauhar

17 Dependence of Molecular Properties on

Proteomic Family for Marketed Oral Drugs J. Med. Chem., 2006, 49, 3451-

3453

Michal Vieth, Jeffrey J. Sutherland


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