Latest posts tagged with #cheminformatics on Bluesky
🔗 Learn more about alvaDesc and explore its molecular descriptor platform for QSAR, QSPR, and cheminformatics modeling:
alvascience.com/alvadesc/
#moleculardescriptors #cheminformatics #OECD #toxycology #machinelearning
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Quadratic index has been proposed in Balaban, A. T. (1979). Chemical graphs. Theoretica Chimica Acta, 53(4), 355–375. doi.org/10.1007/BF00...
Check #alvaDesc at: alvascience.com/alvadesc/
News from the @inchi-trust.bsky.social : check out here: www.linkedin.com/feed/update/... #FAIRdata #cheminformatics
Around this time, I found a post on LinkedIn. I wasn't the first to do this on MLX. Another package was released that does this too! And they recently added conformation generation to their code. All of this is a great way to speed up workflows on MacOS! github.com/guillaume-os... #Cheminformatics
Using apple silicon, I was able to speed up clustering molecules using Butina and KMeans. Of course, BitBIRCH continued to be the fastest (which is done entirely on CPUs). These are all great for plugging into current workflows. #Cheminformatics #compchem #RDKit #mlx
Nvidia's nvMolKit leverages their GPU for some RDKit functions, like clustering, generating conformations, etc github.com/NVIDIA-Digit... #Cheminformatics #RDKit
Info screenshot from the linked page, showing a word document on the right side with chemical structures, and on the left, a side panel showing three more chemical structures.
anyone here using Chem4Word? https://www.chem4word.co.uk/
#cheminformatics #chemistry #microsoft #word
K-Dense released 134 scientific skills for AI coding agents, incl. #rdkit, molecular property prediction, VS, ADMET analysis, molecular docking. Open source, works with Claude Code/Cursor/Codex…
github.com/K-Dense-AI/claude-scientific-skills
#cheminformatics #RDKit #AIagents #drugdiscovery
One of the Most Cited Articles Published in Molecular Informatics (Wiley) in 2024: doi.org/10.1002/minf...
More about q-RASPR: sites.google.com/site/kunalro...
RASAR Python Project Index Module: pypi.org/project/rasa...
#Cheminformatics #QSAR #RASAR #RASPR
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Kupchik vertex degree has been proposed in "Molar Refraction Relationships of Alkylgermanes Using Molecular Connectivity" doi.org/10.1002/qsar...
Check #alvaDesc at: alvascience.com/alvadesc/
Opportunity for application scientist at AQEMIA (Paris France | London UK) closing 14-April-2026 #CompChem #cheminformatics #EUChemJobs #UKChemJobs #ChemJobs #chemsky 🧪
jobs.lever.co/aqemia.com/6...
Second Zagreb Index
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes" The Journal of Chemical Physics doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
Gilson and Kurtzman (2026) A Generalized Theory for the Structural and Spatial Mapping of Energy, Entropy, and Free Energy. #ChemRxiv #preprint #TheoChem #PhysChem #CompChem #cheminformatics #chemsky 🧪
doi.org/10.26434/che...
alvaDesc is featured in a new study on quinazolin-4-one derivatives as potential SARS-CoV-2 3CLpro inhibitors. Using 2D-QSAR, docking, ADMET and MD, the authors identified promising hits.
Paper: doi.org/10.25259/AJC...
alvaDesc: alvascience.com/alvadesc/
#cheminformatics #sarscov2 #chemsky
#SWAT4HCLS is over.
Today, I am at the #KNCV CTC meeting, where we are launching the #Cheminformatics and #DrugDiscovery working group, as part of the CTC Section
Funded #PhD opportunity: high-throughput experimentation and machine learning for optimisation of #chiral resolution at UCL (London UK) closing: 24-Apr-2026 #HTE #AI #ML #cheminformatics #ChemPhD #chemsky 🧪
www.findaphd.com/phds/project...
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Valence vertex degree has been proposed in "Derivation and Significance of Valence Molecular Connectivity" doi.org/10.1002/jps....
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
First Zagreb Index has been proposed in "Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons" doi.org/10.1016/0009...
Check #alvaDesc at: alvascience.com/alvadesc/
Screenshot of the Chebifier website in action in the SMILES CCCCCCO, recognizing it as a primary alcohol (and organooxygen compound).
JH shows recent work where they use LLMs together with chemical similarity knowledge to do ChEBI ontology classification, the chebifier: https://chebifier.hastingslab.org/ and https://doi.org/10.1039/D3DD00238A
#swat4hcls #cheminformatics
The #ItP view on #ML binding affinity prediction #DrugDesign #MedChem #CompChem #cheminformatics #AI #chemsky 🧪
“Unfortunately, we don’t spend much time on Easy Mode in the wonder drug factories”
www.science.org/content/blog...
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Wiener Index has been proposed by Harry Wiener in (1947). Structural Determination of Paraffin Boiling Points. via
@pubs.acs.org doi.org/10.1021/ja01...
Check #alvaDesc at: alvascience.com/alvadesc/
Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time.
But we are looking forward to a nice collection of work presented at the ICCS […]
OPSIN 2.9.0 has been released: chembl.blogspot.com/2026/03/opsin-v290-relea...
OPSIN is an IUPAC name parser that returns SMILES
"The release notes describe a mixture of minor bug fixes and improvements:"
#smiles #chemistry #iupac #cheminformatics #openscience
Opportunity for Associate Director in Discovery #Informatics at Johnson & Johnson (USA: Spring House PA or Cambridge MA) ref: R-059407 | closing: 10-Apr-2026 #DataScience #cheminformatics #chemsky 🧪
www.careers.jnj.com/en/jobs/r-05...
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Distance/detour ring indices have been described in Randić, M. (1997). On Characterization of Cyclic Structures. via @pubs.acs.org
doi.org/10.1021/ci97...
Check #alvaDesc at: alvascience.com/alvadesc/
🔗 Explore alvaDesc and see how it can support your cheminformatics and QSAR workflows: alvascience.com/alvadesc/
#Cheminformatics #QSPR #RASPR #Antioxidants #FoodChemistry #Nutraceuticals #alvaDesc #Alvascience
Opportunity for Molecular Generation Team Manager at AQEMIA (Paris France | London UK) #CompChem #cheminformatics #AI #EUChemJobs #UKChemJobs #ChemJobs #chemsky 🧪
jobs.lever.co/aqemia.com/4...
MS2DeepScore 2.0 is finally published 🚀 --> www.nature.com/articles/s41...
This was a great journey with Niek de Jonge and a great team of collaborators! See more on LinkedIn: www.linkedin.com/posts/f-hube...
#massspec #cheminformatics #ML #opensource #openscience #python
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
The aromatic ratio is computed as the ratio of the number of aromatic atoms and the number of non-hydrogen atoms of the molecule.
Check #alvaDesc at: alvascience.com/alvadesc/
