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COMPOUND AND ASSAY DATA MANAGEMENT
IN THE CLOUD
Csaba PeltzRonan DowneyLenka Cardova
What is beyond cloud computing?https://www.wired.com/story/its-time-to-think-beyond-cloud-computing/
Solve R&D problems in the cloudhttps://www.wired.com/story/its-time-to-think-beyond-cloud-computing/
AGENDA
General intro & compound data
Csaba Peltz
Assay data capture
Ronan Downey
Query and reporting
Lenka Cardova
Why cloud?
1960s – 1980s 1980s – 2000s Now
https://en.wikipedia.org/wiki/IBM_704https://en.wikipedia.org/wiki/HP_9000https://en.wikipedia.org/wiki/Web_server
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
ELN,Inv.
Plexus Connect
3rd party ELN, inventory
ChemAxon Assay
Compound Registration
Compliance Checker
ChemLocator
MadFast Search
Marvin Live
Register chemical data
Search and report your data
Register chemical data
Upload processed assay data
Search and report your data
Register chemical data
Upload processed assay data
Search and report your data
Register chemical data
Upload processed assay data
Search and report your data
We would like FULL CONTROL over the upload
Interactive upload
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
Interactive upload
UPLOAD TASK
Interactive upload
TASK DETAILS
Interactive upload
CROSS CHECK IDs IN COMPOUND REGISTRATION
Interactive upload
RPE-1.5PCurveFit.IC50
MAPPING
Interactive upload
CONFIRM AND SAVE
We would like it QUICKER
Semi-auto upload
Semi-auto upload
TEMPLATE FOR A SEMI-AUTO UPLOAD
We would like to upload MULTIPLE FILES, AUTOMATICALLY
Automatic upload
Automatic upload
DROP FILES TO A FOLDER...
Automatic upload
Automatic upload
...AND UPLOAD THEM EVEN QUICKER
Automatic upload
Automatic upload
...AND UPLOAD THEM EVEN QUICKER
Automatic upload
UPLOAD BY A SCHEDULER
ADMIN AREA - DATA SYNCHRONIZATION
Search and report your data
WHAT DATA SCIENTISTS SPEND THE MOST TIME DOING?
WHAT IS THE LEAST ENJOYABLE PART OF THEIR JOBS?
Reporting Workflow
Search, Filter & Analyse
Create your workspace Save &
SharePrint & Export
SEARCH AND REPORT
THIS CAN BE YOUR WORKSPACE
CONDITIONAL FORMATTING
CALCULATORS
FORM VIEWS
DATA SYNCHRONIZATION
EXTERNAL LINKS
SHAREABLE URL
PDF reports and export
PDF reports and export
CARDS
THIS CAN BE YOUR WORKSPACE TOO
CURVE FITTING
CHARTS AND DATA SYNCHRONIZATION
POINT DENSITY
POINT DENSITY
CONTINUOUS CATEGORICAL COLORING
ADJUST AXES
STRUCTURES (R-GROUPS) ON AXES
FIND US & LEARN MORE...
Upcoming workflow
Presentation
WORKSHOP @ 1:20 PM …
Lunch & Coffee Discover & Share
Sightseeing tour
![HEDGE PAPERS No · Today, Peltz and his hedge fund, Trian Partners, own a nearly 25% stake in Wendy’s, worth over $600 million.[8] Peltz is the chairman, and a number of other Trian](https://img.pdfslide.us/doc/110x75/605d99c6426a38780b7cfa39/hedge-papers-no-today-peltz-and-his-hedge-fund-trian-partners-own-a-nearly-25.jpg)
