Compound and Assay Data Management in the Cloud€¦ · Cloud Biopharmaceuticals, Dassault, IBM,...
Transcript of Compound and Assay Data Management in the Cloud€¦ · Cloud Biopharmaceuticals, Dassault, IBM,...
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Compound and Assay Data Management in the Cloud
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What is beyond cloud computing?https://www.wired.com/story/its-time-to-think-beyond-cloud-computing/
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Solve R&D problems in the cloudhttps://www.wired.com/story/its-time-to-think-beyond-cloud-computing/
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Agenda
Csaba PeltzGeneral intro and compound data
Miklós SzabóAssay data capture
Lenka CardovaQuery and reporting
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Why cloud?
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1960s – 1980s 1980s – 2000s Now
https://en.wikipedia.org/wiki/IBM_704https://en.wikipedia.org/wiki/HP_9000https://en.wikipedia.org/wiki/Web_server
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Application implementation players: Accenture, Cloud Biopharmaceuticals, Dassault, IBM, SAS Institute, Tata Consultancy and Wuxi AppTecExpect to see more here
R&D IT is at the entry point in adopting large - scale use of cloud- based platforms in enterprise computing
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ELN,Inv.
Plexus Connect
3rd party ELN, inventory
ChemAxon Assay
Compound Registration
Compliance Checker
ChemLocator
MadFast Search
Marvin Live
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Register chemical data
Search and report your data
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Register chemical data
Upload processed assay data
Search and report your data
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Register chemical data
Upload processed assay data
Search and report your data
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Register chemical data
Upload processed assay data
Search and report your data
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We would like FULL CONTROL over the upload
Interactive upload
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Fill in the spreadsheet file
Biedermann et al, J. Nat. Prod., 2016, 79 (12), pp 3086– 3092Horký et al, European J. of Med. Chemistry 2018 143 843-853
Interactive upload
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Upload taskInteractive upload
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Task detailsInteractive upload
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Cross-check IDs in Compound Reg.Interactive upload
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MappingInteractive upload
RPE-1.5PCurveFit.IC50
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Confirm and SaveInteractive upload
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We would like it QUICKER
Semi-auto upload
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Template for a semi-auto uploadSemi-auto upload
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Semi-auto upload
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We would like to upload MULTIPLE FILES, AUTOMATICALLY
Automatic upload
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Deploy files to a folder ...Automatic upload
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… and upload them even quickerAutomatic upload
Automatic upload
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Uploaded by a schedulerAutomatic upload
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Admin Area - Data Synchronization
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Admin Area - Roles
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Search and report your data
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Search and report
Reporting Workflow
Search, Filter & Analyse
Create your workspace Save &
SharePrint & Export
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This can be your workspace
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Conditional formatting
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Calculators
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Form views
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Data synchronization
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External links
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Shareable url
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PDF reports and export
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PDF reports and export
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Card views
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This can be your workspace too
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Curve fitting
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Charts & data synchronization
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Point density
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Point density
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Continuous & categorical coloring
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Adjust axes
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Structures (R-groups) on axes
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Find them …
Mate Csonka Lukas Marek
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Upcoming workflow
Coffee Lunch Discover Share & Discuss
Workshop @ 1PM …