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
10/4/2012 2 GVK BIO confidential
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
10/4/2012 3 GVK BIO confidential
Chemical Space Analysis against a Target
Query ”Target Name” as “Calcium channel CAV1.1”
SAR analysis in GOSTAR
10/4/2012 4 GVK BIO confidential
Activity & MCSS Analysis: Activity Compound
MCSS Analysis (ChemAxon) Activity Analyzer
Identify the most active compound from activity analysis
Activity & MCSS analysis
10/4/2012 5 GVK BIO confidential
Scaffold Hopping: Scaffolds for Library Enumeration
2115142
One of the scaffolds will be selected for library enumeration based on novelty
10/4/2012 6 GVK BIO confidential
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
10/4/2012 7 GVK BIO confidential
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
10/4/2012 9 GVK BIO confidential