Library design and enumeration

9/25/2012

GOSTAR - GVK BIO Online Structure Activity Relationship database

GOSTAR

Chemical Space 5.7 Million Structure

350,000 journals

70,000 Patents (1.9 Million patents screened)

Biological Space

18 Million SAR points and 6,600 Unique

Targets

Pharmacological Space

ADMET, Adverse events, Clinical trails

Therapeutic Space

All Reported indications in the

data source

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Secured Web Applications In-Built Analysis Tools Export multiple formats Manual Extraction Standard ontology & Vocabulary Monthly Updates

Key Features Journals (Medicinal chemistry, JPET, ASPET)

Patents (Top 10 Target families-WO,US,GB,JP) Product Leaflets EPAR & EMA Documents Company Websites Drug Reports and Reviews Conferences

Data sources

USE CASE SCENARIO- GOSTAR/CHEMAXON

Chemical space analysis against a “Target”

Select the most active compound

Generate diverse scaffolds using scaffold hoping

Novelty analysis on generated scaffolds

Library enumeration around the selected scaffold

Property analysis on new library and compare to known space

GOSTAR

ChemAxon

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Chemical Space Analysis against a Target

Query ”Target Name” as “Calcium channel CAV1.1”

SAR analysis in GOSTAR

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Activity & MCSS Analysis: Activity Compound

MCSS Analysis (ChemAxon) Activity Analyzer

Identify the most active compound from activity analysis

Activity & MCSS analysis

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Scaffold Hopping: Scaffolds for Library Enumeration

2115142

One of the scaffolds will be selected for library enumeration based on novelty

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Library Enumeration & Property Analysis

Generic Structure (input MRV file)

R- Group substituents: (input MRV file)

Library enumeration around selected scaffold Define scaffold Identify R-group attachment

positions Add single point substitutions

Diversity analysis to explore

structural diversity of library

Property analysis to compare known space and ensure library falls in drug-like space

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October 4, 2012 GVK BIO Confidential 8

GOSTAR and Chemaxon

THANK YOU Offices

Corporate Office – India

GVK Biosciences Private Limited

28 A, IDA Nacharam

Hyderabad – 500076, India

Tel : +91 40 6692 9999

Fax : +91 40 6692 9900

US Office

GVK Biosciences Inc

5457 Twin Knolls Road, Suite 101

Columbia, MD 21045

Tel: +1 443 542 5805

Fax: +1 703 940 4088

Singapore Office

GVK Biosciences Private Limited

333, North Bridge Road,

#08-00, KH KEA BUILDING

SINGAPORE 188721

Website: www.gvkbio.com

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