Joined August 2017
- Tweets 52
- Following 47
- Followers 50
- Likes 76
2 Photos and videos
15 Sep 2023
Happy to see our XSMILES visualizations being picked up by others more and more.
8 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…
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Sebastian Schmidt retweeted
8 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…
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Sebastian Schmidt retweeted
25 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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Our new automatic rule extraction tool enviRule - extract transformation rules directly from your data set. Soon available in enviPath:
doi.org/10.1093/bioinformati…
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27 Apr 2023
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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7 Mar 2023
#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…
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Sebastian Schmidt retweeted
24 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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Sebastian Schmidt retweeted
24 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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9 Dec 2022
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
ALT Visualization of benzoic acid with highlighted atoms on molecular structure and SMILES code.
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Sebastian Schmidt retweeted
5 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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10 Oct 2022
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
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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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18 Jan 2022
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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17 Dec 2021
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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4 Sep 2021
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)
4 Sep 2021
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.
4 Sep 2021
new: "Holistic evaluation of biodegradation pathway prediction: assessing multi-step reactions and intermediate products" jcheminf.biomedcentral.com/a…
ALT Figure 1: The pathway Benzyl Sulfide from the EAWAG-BBD package.
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4 Jun 2021
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
8 May 2021
Call for papers: cheminformatics workflows cheminf20.org/2021/05/08/cal…
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7 May 2021
Cool! A virtual library of ligands for homogeneous catalysis.
This tempts me to dig out my PhD thesis and screen some new catalysts ;-)
3 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…