This webinar will guide you through the Design Hub platform for scientific design and discovery project management using an antiviral compound optimization example. The workflow starts from capturing the first observation and corresponding hypothesis, showcase compound design relying on a vast amount of information sources and predictive models, including the new hERG toxicity prediction and docking using RDock. It will highlight how tracking the fate of compound ideas created as draft virtual compounds through synthesis targets and finally registered samples is fluently managed by the interaction of Design Hub and Compound Registration system.
6. What is Design Hub?
A brainstorming space where you can…
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… ideate, even online, involving multiple parties
… analyse and rank your ideas before acting
… use plugins to collect real-time information about your ideas
… manage large number of registered compounds
7. Who will benefit from Design Hub?
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Researchers, who are situated distantly from each other
Computational chemists and modellers
Synthetic and medicinal chemists
Team managers and decision makers
9. Compound Registration – ID generator application
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Types to register
Virtual and Real
Supports mol v3000 enhanced
stereochemical representation
Hierarchy
Parent
Version
Lot
CXN 674 A - 002
prefix
parent ID
version label
separator
lot ID
10. Compound Registration – ID generator application
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JChem Base
Marvin JS
Structure
Checker
Standardizer
Compound
Registration
Architecture
11. Anti-hepatitis C virus, NS5B inhibitor
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Nobel Prize in Medicine winners in 2020…
… discovery of Hepatitis C virus
Sofosbuvir®
an NS5B nucleoside
inhibitor
15. Demo script1
Show dashboard
Show hypothesis, explain shared/hidden
Explain story: HCV treatment, NS5B polymerase in ~ y2000
Add article to hypothesis#2 ACS Chem Lett PSI353661, add ”challenge”
Open first hypothesis, show hypothesis => design set => compound workflow
Show search within compounds
Show design set, load a few compounds
Show properties plugin, filter by LogD >-2, …<TPSA<140, explain dd priority
=> set to higher priority and in synthesis
Check hERG for a higher priority compound, explain hERG predictor 15
16. Demo script2
Check hERG for a higher priority compound, explain hERG predictor
Design compound with higher hERG to demo predictor
Show VXN0102 properties: hERG, capture idea
Show Kanban board, show axes, move one compound,
Pick VXN0102, check availability in: SureChemBL, ChemBL activity,
Switch to Design set#2 with F/Cl-cpd,
Show overlay in Rdock, VXN0075, 76, 78
Show PDB alignment, detect position to grow
Pin VXN0078, comment on collaboration
Save structure, check Sweetspot => then conclude
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18. Design Hub Back-end
On-premise vs online hosting (AWS, Aurora)
Docker image
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Design Hub
Web server
business
logic plugin
manager
SQL
Database
Persistence
Full text
search
Cheminfo
backend
search
Structure
checker
analysis
Plugins
Connection
to comp.
chem infra
Log server
Analytics
alerting
Identity
provider
Users
Groups
roles