「メズマライザー」のPhosphoribosylaminoimidazolesuccinocarboxamideを再現する
https://qiita.com/aibio/items/ba3611365ce29945e318?utm_campaign=popular_items&utm_medium=feed&utm_source=popular_items
#chemoinformatics
📰 Introduction à la chémoinformatique : pour tout comprendre sur les bases de données de molécules et d'ingrédients 🧪 ⚗️ 👩🔬
https://bioinfo-fr.net/des-molecules-et-des-donnees
#bioinfofr #chemoinformatics
Most exciting new feature in #rstats package {gt}? Pretty formatting of chemical formulae and chemical reactions
@redata And check out the corresponding R package we worked on if you want to calculate these volatility estimates on your own data: https://meredith-lab.github.io/volcalc/
If you're interested in calculating estimated volatility for your own data, check out the R package we worked on for this project: https://meredith-lab.github.io/volcalc/
PhD student position in Life Science Informatics (50%)
University of Bonn
PhD student position in Chemoinformatics in the group of Prof. Bajorath (Bonn/Germany)
See the full job description on jobRxiv: https://jobrxiv.org/job/university-of-bonn-27779-phd-student-position-in-life-science-informatics-50/?feed_id=75466
#artificial_intelligence #chemoinformatics #computational_...
https://jobrxiv.org/job/university-of-bonn-27779-phd-student-position-in-life-science-informatics-50/?feed_id=75466
PhD student position in Life Science Informatics (50%)
University of Bonn
PhD student position in Chemoinformatics in the group of Prof. Bajorath (Bonn/Germany)
See the full job description on jobRxiv: https://jobrxiv.org/job/university-of-bonn-27779-phd-student-position-in-life-science-informatics-50/?feed_id=75249
#artificial_intelligence #chemoinformatics #computational_...
https://jobrxiv.org/job/university-of-bonn-27779-phd-student-position-in-life-science-informatics-50/?feed_id=75249
PhD student position in Life Science Informatics (50%)
University of Bonn
PhD student position in Chemoinformatics in the group of Prof. Bajorath (Bonn/Germany)
See the full job description on jobRxiv: https://jobrxiv.org/job/university-of-bonn-27779-phd-student-position-in-life-science-informatics-50/?feed_id=74941
#artificial_intelligence #chemoinformatics #computational_...
https://jobrxiv.org/job/university-of-bonn-27779-phd-student-position-in-life-science-informatics-50/?feed_id=74941
🎉🎉🎉 We're happy to announce the release of {volcalc} v2.1.0 along with the publication of an associated manuscript in Frontiers in Microbiology!
{volcalc} is an R package for estimating volatility of compounds. v2.1.0 incudes significant improvements in user interface🧑💻 , accuracy 🎯, and speed⏱️.
Package website: https://meredith-lab.github.io/volcalc/
Frontiers in Microbiology paper: https://doi.org/10.3389/fmicb.2023.1267234
We're looking for a cheminformatician. Know any?
Come work with me and the rest of the team at Sosei Heptares.
Any #SMARTS wizards out there? How would I write a SMARTS pattern for, say, an OH group and a chlorine attached anywhere to the same aromatic ring?
EDIT: I figured it out!
[OX2H][$(c1ccccc1Cl), $(c1ccc(cc1)Cl), $(c1cc(ccc1)Cl)]
my lightning talk from the #RDKitUGM2023 is now on YouTube - all about making your work that uses datasets derived from ChEMBL more reproducible
📺 Video: https://youtu.be/PY-xaoRoSOY?list=PLugOo5eIVY3ExzpyKll6GGz4FRgBD2qzN&t=28
📜 Slides: https://bit.ly/cth-rdkit-ugm-2023
🤖 Code/Docs: https://github.com/cthoyt/chembl-downloader
Get started with: pip install chembl-downloader
If you're looking for resources to teach #machineLearning and some of its applications to #genomics or #chemoinformatics: I post most of my teaching materials on my website https://cazencott.info/index.php/pages/Teaching and they are available under a CC-BY license if you want to reuse them.
I consider it part of my job as a public servant to make what I create publicly available, but not everyone shares this take...
New blog post about my journey with the editors-in-chief of the Journal of Cheminformatics (@rguha and @bzdrazil@qoto.org) to pilot a reproducibility review as part of submission.
https://cthoyt.com/2023/08/27/jcheminf-reproducibility-pilot.html
#cheminformatics #chemoinformatics #reproducibility #asapscience #chemistry #openscience #jcheminf #metascience
We’re excited to be starting the next phase of {volcalc} 📦 development in collaboration with Dr. Laura Meredith with funding from @RConsortium. {volcalc} is a WIP #rstats package for calculating estimated volatility of chemicals.
See our full announcement: https://datascience.cct.arizona.edu/news/2023/07/r-consortium-funds-volcalc-package-development
I spent some time today learning to read/write SMILES and SMARTS and although my brain hurts a bit, it's actually not *that* tough. SMARTS is like regular expressions, but for molecules. Like regex, it gets tricky when you need something very specific (e.g OH groups not on an aromatic ring; phenols but not nitrophenols). I wish there was a SMARTS equivalent of this interactive regex explorer: https://regex101.com/
{webchem} 1.3.0 is released on CRAN! This version brings some new features to nist_ri() 🎉 and sadly deprecates some functions whose corresponding APIs no longer exist 💀. Read the full changelog here: https://docs.ropensci.org/webchem/news/index.html#webchem-130
🎉 Just got notice that we got funding from the R Consortium to work on a really interesting project! `volcalc` is an R package for calculating estimated volatility of chemicals. Currently only works for compounds in the KEGG database, but we're going to re-factor so it works on any SMILES, InChI, or .mol file representation. I'm super excited to work on this!
Try to use recent version exmol #exmol #rdkit #chemoinformatics https://iwatobipen.wordpress.com/2023/05/04/try-to-use-recent-version-exmol-exmol-rdkit-chemoinformatics/ via @iwatobipen
Alchemical Analysis of FDA Approved Drugs
"To overcome this limitation, we exploit the fact that tools designed for reaction informatics also work for alchemical processes that do not obey Lavoisier’s principle, such as the transmutation of lead into gold."
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