Sebastian Schmidt

Chemical data scientist and modeller @Bayer
Personal account, opinions are my own.

[Sebastian Schmidt @SebSchChem]

@ESchymanski This is great. How to draw/create such structures besides directly editing the InChI string?

[Sebastian Schmidt @SebSchChem]

Happy to see our XSMILES visualizations being picked up by others more and more.

[Machine Learning in Chemistry @ML_Chem]

VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological Profiling of Small Molecules #machinelearning #compchem https://t.co/vizYJPThYF

[Machine Learning in Chemistry @ML_Chem]

VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological Profiling of Small Molecules #machinelearning #compchem https://t.co/vizYJPThYF

[Emma Schymanski @ESchymanski]

Come join us!
We are looking for a Postdoctoral Researcher in Mass Spectrometry Workflows for Unknown Chemicals to join the Environmental Cheminformatics group at @lcsb_uni_lu @uni_lu
#TeamMassSpec #cheminformatics #OpenScience
Interested? Apply here⬇️
https://t.co/9VQJAbv6Kx

[enviPath @enviPath]

Our new automatic rule extraction tool enviRule - extract transformation rules directly from your data set. Soon available in enviPath:

https://t.co/irUQSZgbvX

[Sebastian Schmidt @SebSchChem]

I'm presenting our work on explainable deep learning for bioaccumulation at #SETACDublin next Monday. Session 1.02.T-02, Mon 1 May 13:55
@SETAC_EU @Bayer4Crops #TeamBayer

[Sebastian Schmidt @SebSchChem]

#JobOpportunity: Junior Scientific Software Developer / Cheminformatician
Work together with us on new tools for the discovery of environmentally friendly crop protection products!

#Bayer #Cheminformatics #EnvironmentalSafety #softwaredeveloper

https://t.co/KJPmsTj6QX

[Kathrin Fenner @kafenne]

Announcing two positions to make @enviPath THE ORD resource on contaminant biotransformation, to be filled ASAP, at @UZH & @EawagResearch.
Research assistant in chemical data science: https://t.co/pdwBXSKl9y
Postdoc in Computational Metabolomics:
https://t.co/cWsPBf2IjD

[Emma Schymanski @ESchymanski]

Two positions on exciting biotransformation work with Kathrin Fenner @kafenne at @UZH_en and @EawagResearch - to be filled ASAP starting April/May

Research Assistant in Chemical Data Science
https://t.co/5sMwHhN9sK

Postdoc in Computational #metabolomics
https://t.co/Gn8mtpV3tJ

[Sebastian Schmidt @SebSchChem]

Our work on predicting #bioaccumulation (BCF) with explainable deep learning is now published in @AILSCI.
https://t.co/FqvqKqfm8S

Thanks to everyone at @Bayer who supported us!

#XAI #deeplearning #QSAR #environmentalsafety

[AI in the Life Sciences @AILSCI]

"Modeling Bioconcentration Factors in Fish with Explainable Deep Learning" Available on @AILSCI!

🔗Find out more here: https://t.co/kqDewIJCD8

#openaccess #AI #QSAR #Bioaccumulation #BioconcentrationFactor #compchem

[Sebastian Schmidt @SebSchChem]

Check out these amazing visualizations based on SMILES strings, created with our new tool XSMILES.
Thanks a lot Henry Heberle for this incredible contribution!

#explainableai in #chemistry https://t.co/LyFMUcVGc8

[enviPath @enviPath]

EAWAG-SLUDGE, our latest addition to the enviPath database, is now available at https://t.co/knIqyK5zBQ. It features biodegradation pathways and kinetic information for 91 micropollutants commonly detected in wastewater treatment plants.

[Sebastian Schmidt @SebSchChem]

@ESchymanski @lcsb_uni_lu @uni_lu @ZeroPM_H2020 @hanspeterarp @derboyausleu @WishartLab Very interesting opportunity to work on an important topic!
Looking forward to the (interim) results, as we have similar goals.

👀@enviPath

[Sebastian Schmidt @SebSchChem]

Very cool opportunity in France! https://t.co/Mh0wRBUF38

[Sebastian Schmidt @SebSchChem]

We are hiring!
Join our Early Environmental Safety team to drive the development of the next generation of sustainable, environmental-friendly plant protection products. Interesting work, freedom to innovate, and a fun and supportive team!

#hiring #Team…https://t.co/XUU2pVrTG2

[Sebastian Schmidt @SebSchChem]

our newest paper:
Block‐wise exploration of molecular descriptors with Multi‐block Orthogonal Component Analysis (MOCA) https://t.co/1LW4JcLpF4
#molecular #descriptors #QSAR

[Sebastian Schmidt @SebSchChem]

@egonwillighagen SMILES codes and InChI-Keys can be retrieved for all the structures from @envipath as well. But this would have been probably too much for this thread.
An easier conversion for pathway data would be helpful, though.

[Sebastian Schmidt @SebSchChem]

@egonwillighagen Thanks for the summary and showcasing of your work. In this case it would have been possible to retrieve more information about this pathway directly from here: https://t.co/ZYrGUlpvxb

[Sebastian Schmidt @SebSchChem]

This thread nicely demonstrates some benefits from linking multiple data sources and FAIR data assets. In the context of chemical structures and transformation pathways. (in Dutch)