csaba peltz in the cloud ronan downey data management ...€¦ · cloud biopharmaceuticals,...
TRANSCRIPT
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COMPOUND AND ASSAY DATA MANAGEMENT
IN THE CLOUD
Csaba PeltzRonan DowneyLenka Cardova
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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
General intro & compound data
Csaba Peltz
Assay data capture
Ronan Downey
Query and reporting
Lenka Cardova
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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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AWS per instance price has dropped 300% 2008-2018
Source: Mary Meeker’s Internet Trends 2018 reportCloud-computing revenues from AWS, M
icrosoft and
Google are increasing 50% YOY
Source Mary Meeker’s Internet Trends 2018 report
Cloud infrastructure players with
dominant share: Amazon Web Services,
Microsoft Azure and Google Cloud
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 3086–3092 Horký et al, European J. of Med. Chemistry 2018 143 843-853
Interactive upload
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Interactive upload
UPLOAD TASK
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Interactive upload
TASK DETAILS
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Interactive upload
CROSS CHECK IDs IN COMPOUND REGISTRATION
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Interactive upload
RPE-1.5PCurveFit.IC50
MAPPING
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Interactive upload
CONFIRM AND SAVE
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We would like it QUICKER
Semi-auto upload
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Semi-auto upload
TEMPLATE FOR A SEMI-AUTO UPLOAD
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We would like to upload MULTIPLE FILES, AUTOMATICALLY
Automatic upload
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Automatic upload
DROP FILES TO A FOLDER...
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Automatic upload
Automatic upload
...AND UPLOAD THEM EVEN QUICKER
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Automatic upload
Automatic upload
...AND UPLOAD THEM EVEN QUICKER
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Automatic upload
UPLOAD BY A SCHEDULER
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ADMIN AREA - DATA SYNCHRONIZATION
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Search and report your data
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WHAT DATA SCIENTISTS SPEND THE MOST TIME DOING?
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WHAT IS THE LEAST ENJOYABLE PART OF THEIR JOBS?
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Reporting Workflow
Search, Filter & Analyse
Create your workspace Save &
SharePrint & Export
SEARCH AND REPORT
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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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CARDS
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THIS CAN BE YOUR WORKSPACE TOO
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CURVE FITTING
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CHARTS AND 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 US & LEARN MORE...
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Upcoming workflow
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WORKSHOP @ 1:20 PM …
Lunch & Coffee Discover & Share
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