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

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