Compound and Assay Data Management in the Cloud

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

Csaba PeltzGeneral intro and compound data

Miklós SzabóAssay data capture

Lenka CardovaQuery and reporting

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

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– 3092Horký et al, European J. of Med. Chemistry 2018 143 843-853

Interactive upload

Upload taskInteractive upload

Task detailsInteractive upload

Cross-check IDs in Compound Reg.Interactive upload

MappingInteractive upload

RPE-1.5PCurveFit.IC50

Confirm and SaveInteractive upload

We would like it QUICKER

Semi-auto upload

Template for a semi-auto uploadSemi-auto upload

Semi-auto upload

We would like to upload MULTIPLE FILES, AUTOMATICALLY

Automatic upload

Deploy files to a folder ...Automatic upload

… and upload them even quickerAutomatic upload

Automatic upload

Uploaded by a schedulerAutomatic upload

Admin Area - Data Synchronization

Admin Area - Roles

Search and report your data

Search and report

Reporting Workflow

Search, Filter & Analyse

Create your workspace Save &

SharePrint & Export

This can be your workspace

Conditional formatting

Calculators

Form views

Data synchronization

External links

Shareable url

PDF reports and export

PDF reports and export

Card views

This can be your workspace too

Curve fitting

Charts & data synchronization

Point density

Point density

Continuous & categorical coloring

Adjust axes

Structures (R-groups) on axes

Find them …

Mate Csonka Lukas Marek

Upcoming workflow

Coffee Lunch Discover Share & Discuss

Workshop @ 1PM …