Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
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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.
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Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
- 1. Introducing Design Hub and Compound Registration Zoltán Szabó 10/11/2020 zszabo20@chemaxon.com
- 2. Agenda ● General Introduction ○ Design Hub ○ Compound Registration ○ Project: Anti-hepatitis C, NS5B target inhibitors ● Live demo of Design Hub and Compound Registration ● Questions & Answers 2
- 3. Introduction The (drug) discovery process is iterative DesignDesign MakeMake TestTest AnalyseAnalyse 3 MakeMake TestTest AnalyseAnalyse DesignDesign
- 4. Introduction Virtual Real Selection for synthesis Concrete molecules Concepts Immense variations Make Test Chemotype2Chemotype1 Virtual Purchasable Idea Design set Triage Registration Assay 4
- 5. Introduction 5 Virtual Real Selection for synthesis Concrete molecules Concepts Immense variations Make Test Observe &Refine Virtual Purchasable Idea Design set Triage Registration Assay Design Hub
- 6. What is Design Hub? A brainstorming space where you can… 6 … 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? 7 Researchers, who are situated distantly from each other Computational chemists and modellers Synthetic and medicinal chemists Team managers and decision makers
- 8. Design Hub Hypothesis – Design set - Compound 8 Available plug-in examples:
- 9. Compound Registration – ID generator application 9 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 10 JChem Base Marvin JS Structure Checker Standardizer Compound Registration Architecture
- 11. Anti-hepatitis C virus, NS5B inhibitor 11 Nobel Prize in Medicine winners in 2020… … discovery of Hepatitis C virus Sofosbuvir® an NS5B nucleoside inhibitor
- 14. Backup slides 14
- 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 16
- 17. Design Hub Plugins - types Predictors Calculated properties CNS MPO hERG hERG assistant cLogD SweetSpot PAINS Structural alerts Toxpredict Alzheimer-related articles 17 Availability (data/structure) SureChEMBL Enamine real Enamine 1212 ChEMBL activity Compliance Checker PubChem analogs UniChem eMolecules Mcule Mcule Ultimate Enamine Store Molecular modelling PDB RDock Conformers
- 18. Design Hub Back-end On-premise vs online hosting (AWS, Aurora) Docker image 18 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