@SebSchChem

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

 Monheim am Rhein, Deutschland
Joined August 2017
  • Tweets52
  • Following47
  • Followers50
2Media
Happy to see our XSMILES visualizations being picked up by others more and more.
Machine Learning in Chemistry@ML_Chem8 Sep 2023
VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological Profiling of Small Molecules #machinelearning #compchem pubs.acs.org/doi/abs/10.1021…

VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological...

Abstract. The application of artificial intelligence and machine learning (ML) methods is becoming increasingly popular in computational toxicology and dru

pubs.acs.org
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VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological Profiling of Small Molecules #machinelearning #compchem pubs.acs.org/doi/abs/10.1021…

VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological...

Abstract. The application of artificial intelligence and machine learning (ML) methods is becoming increasingly popular in computational toxicology and dru

pubs.acs.org
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Sebastian Schmidt retweeted
Emma Schymanski@ESchymanski25 Jul 2023
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⬇️ emea3.mrted.ly/3h2lg
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enviPath@enviPath6 Jul 2023
Our new automatic rule extraction tool enviRule - extract transformation rules directly from your data set. Soon available in enviPath: doi.org/10.1093/bioinformati…

enviRule: an end-to-end system for automatic extraction of reaction patterns from environmental...

AbstractMotivation. Transformation products (TPs) of man-made chemicals, formed through microbially mediated transformation in the environment, can have se

academic.oup.com
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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
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#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 karriere.bayer.de/en/job/jun…

Bayer Deutschland | Karriere

Warum Bayer? Weil wir uns für Gesundheit und Ernährung einsetzen. Und weil wir gemeinsam Lösungen für eine nachhaltige Zukunft entwickeln.

bayer.com
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Sebastian Schmidt retweeted
Kathrin Fenner@kafenne24 Jan 2023
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: tinyurl.com/mbbuaxn7 Postdoc in Computational Metabolomics: tinyurl.com/5h8k9w5c
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Emma Schymanski@ESchymanski24 Jan 2023
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 jobs.uzh.ch/offene-stellen/r… Postdoc in Computational #metabolomics jobs.uzh.ch/offene-stellen/p…
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Our work on predicting #bioaccumulation (BCF) with explainable deep learning is now published in @AILSCI. doi.org/10.1016/j.ailsci.202… Thanks to everyone at @Bayer who supported us! #XAI #deeplearning #QSAR #environmentalsafety
Visualization of benzoic acid with highlighted atoms on molecular structure and SMILES code.

ALT Visualization of benzoic acid with highlighted atoms on molecular structure and SMILES code.

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Sebastian Schmidt retweeted
AI in the Life Sciences@AILSCI5 Dec 2022
"Modeling Bioconcentration Factors in Fish with Explainable Deep Learning" Available on @AILSCI! 🔗Find out more here: doi.org/10.1016/j.ailsci.202… #openaccess #AI #QSAR #Bioaccumulation #BioconcentrationFactor #compchem
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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 lnkd.in/eDMH9Pzg

#explainableai #chemistry | Sebastian Schmidt

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

linkedin.com
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Sebastian Schmidt retweeted
enviPath@enviPath1 Jun 2022
EAWAG-SLUDGE, our latest addition to the enviPath database, is now available at envipath.org/package/4a3cd0f…. It features biodegradation pathways and kinetic information for 91 micropollutants commonly detected in wastewater treatment plants.
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Very cool opportunity in France! lnkd.in/eJMQQcEi

Very cool opportunity in France! | Sebastian Schmidt

Very cool opportunity in France!

linkedin.com
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…lnkd.in/e7y2bNfd
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our newest paper: Block‐wise exploration of molecular descriptors with Multi‐block Orthogonal Component Analysis (MOCA) onlinelibrary.wiley.com/doi/… #molecular #descriptors #QSAR
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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)
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Our paper on the holistic evaluation of predicted biodegradation/metabolism pathways with our partners @enviPath @MLAucklandUni appeared in @jcheminf. Dealing with problems like transient intermediates that are missing in the experimental reference data, or multi-step reactions.
Journal of Cheminformatics@jcheminf4 Sep 2021
new: "Holistic evaluation of biodegradation pathway prediction: assessing multi-step reactions and intermediate products" jcheminf.biomedcentral.com/a…
Figure 1: The pathway Benzyl Sulfide from the EAWAG-BBD package.

ALT Figure 1: The pathway Benzyl Sulfide from the EAWAG-BBD package.

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Preparing for #QSAR2021. I will present a poster on fish chronic toxicity prediction on Monday, poster session track 2. Tune in or get in touch if you are interested. #QSAR #FishToxicity
Sebastian Schmidt retweeted
Alex M. Clark@aclarkxyz8 May 2021
Call for papers: cheminformatics workflows cheminf20.org/2021/05/08/cal…

Call for papers: cheminformatics workflows

The Journal of Cheminformatics is organising a Special Collection entitled “Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows” which encourages researchers to publi…

cheminf20.org
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Cool! A virtual library of ligands for homogeneous catalysis. This tempts me to dig out my PhD thesis and screen some new catalysts ;-)
University of Utah@UUtah3 May 2021
Release the Kraken! Kraken is an open-access tool for chemists to save time and money. It's a collaboration between #UofU's @Sigman_Lab, @UofT, @IBMResearch & @AstraZeneca “The world has no time for science as usual. Nor for science done in a silo.” 📰 chemistry.utoronto.ca/news/m…
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