Seurat, Bathing Place, 1884 ***. Seurat, Sunday on LaGrand Jatte, 1884 ***
Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus -...
Transcript of Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus -...
![Page 1: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/1.jpg)
Matthew D. Wessel
ChemAxon UGM Boston
September 2012
Rapid Drug Discovery at
Nimbus and the Role of Seurat
![Page 2: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/2.jpg)
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
![Page 3: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/3.jpg)
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+
![Page 4: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/4.jpg)
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
![Page 5: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/5.jpg)
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
![Page 6: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/6.jpg)
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
![Page 7: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/7.jpg)
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
![Page 8: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/8.jpg)
SAR Matrix new features coming soon
![Page 9: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/9.jpg)
Add data to hypotheticals, improved organization
Color coded by property, filtered by ranges, etc
![Page 10: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/10.jpg)
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
![Page 11: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/11.jpg)
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
![Page 12: Rapid Drug Discovery at Nimbus and the Role of Seurat · 2017-06-27 · Seurat’s Role at Nimbus - Live Reports for Data Sharing Your reports Project reports Other Seurat user’s](https://reader033.fdocuments.us/reader033/viewer/2022050114/5f4bc928c73ffb63852479cd/html5/thumbnails/12.jpg)
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