rapid drug discovery at nimbus and the role of seurat · 2017-06-27 · seurat’s role at nimbus -...
TRANSCRIPT
Matthew D. Wessel
ChemAxon UGM Boston
September 2012
Rapid Drug Discovery at
Nimbus and the Role of Seurat
Nimbus Breakthrough Approach
• Unlocking well-validated, previously
inaccessible disease targets – IRAK4: in vivo proof of concept in 9 months
– ACC: first drug-like allosteric inhibitors
– State-of-the-art computational platform
• Radically virtual
• Innovative partnering model
For more information, please visit:
http://www.nimbusdiscovery.com
Productivity of Nimbus Approach
Potent, drug-like IRAK4 Inhibitors in 12 months
0 2 4 6 8 10 12
3,000 60,000
Lead Candidate
Months
Ideas
In vivo PoC
Milestone
Achieved
Initiate HTL
40 271 Compounds
8,000 nM 100 nM <10 nM Potency
1.3MM
300+
Seurat’s Role at Nimbus – A Decision Support Tool
Links to Glide docked
poses and other useful
computational results
Data access and analysis is facile
Calculated binding scores
and experimental data
side by side
Seurat’s Role at Nimbus - Live Reports for Data Sharing
Your reports
Project reports
Other Seurat user’s reports
Update Policies:
When Opened
Nightly
Never
Double click
The Nimbus Virtual and Real Space
>70K
Ideas DB Compound Whiteboard
<1K
Real DB
Compound idea and
associated computational
data registered in Ideas DB
Compound synthesized
and registered in Real DB
Docking
Score
Water
Map
ADME
predictions Tracking Data
-5.43
Kcal/mo
l
File
URL
Caco-2
permeability
Scientist, Library ID,
Date, etc…
Selection
Process
Automated
data transfer
Structure
Check
Seurat’s Role at Nimbus – Project Progression
R-group analysis is easy to do and informative
• Organization of existing data
• Enumeration of empty cells
• Decision support environment
R1 groups
R2 g
roups
SAR Matrix new features coming soon
Add data to hypotheticals, improved organization
Color coded by property, filtered by ranges, etc
Acknowledgements
Donna Romero
Ron Wester
Jonathan Montagu
Rosana Kapeller
Gerry Harriman
Craig Masse
Shaughn Robinson
Mee Shelley
Amy Rask
Jeremy Greenwood
Leah Frye
James Baxendale
Scott Becker
http://www.nimbusdiscovery.com http://www.schrodinger.com/seurat
Target Target
Indication
Virtual
Screen Hit
Lead
Candidate
Development
Candidate
Nimbus Discovery Vision October 2010
IRAK4
Inflammation/cancer
ACC
Obesity/cancer
Multiple targets identified with unexploited
insights into potency and selectivity
Target Target
Indication
Virtual
Screen Hit
Lead
Candidate
Development
Candidate
Significant Achievements Since Oct. 2010
Target 3 Not Disclosed
Target 4 Not disclosed
IRAK4 12 Mos
Inflammation/cancer
ACC
Obesity/cancer