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Hashtag
#ChemInformatics
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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...
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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/
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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...
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These are the hashes i follow: Collection of hashes that are important for the areas that i work
#chemsky #compchem #cheminformatics #machinelearning #drugdiscovery #bioinformatics #deeplearning #neuralnetwork #networks #biological #DeepLearning #ML #LargeLanguageModels #ML #MachineLearning
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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
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#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
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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...
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#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/
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#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/
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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
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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...
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#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/
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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 […]
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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
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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...
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#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/
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🔗 Explore alvaDesc and see how it can support your cheminformatics and QSAR workflows: alvascience.com/alvadesc/
#Cheminformatics #QSPR #RASPR #Antioxidants #FoodChemistry #Nutraceuticals #alvaDesc #Alvascience
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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...
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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
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#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/
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Opportunity for cheminformatician at Novo Nordisk (Lexington MA USA) #cheminformatics #DataScience #CompChem #AI #ML #ChemJobs #chemsky 🧪
careers.novonordisk.com/job/Lexingto...
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
The aromatic ratio is computed as the ratio of the number of aromatic bonds and the number of non-hydrogen bonds of the molecule.
Check #alvaDesc at: alvascience.com/alvadesc/
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You can also create custom standardizers tailored to your workflow.
🔗 alvascience.com/alvamolecule/
#Cheminformatics #DataCuration #QSAR
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🎥 Video Highlight: Standardizing Molecular Datasets with alvaMolecule
alvaMolecule provides 16 predefined standardizers to correct molecular representations, remove unwanted features, and normalize structures.
▶️ youtube.com/watch?v=Zy03...
#Cheminformatics #DataCuration #QSAR
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
The normalised number of ring systems is computed as the ratio of the number of ring systems to the cyclomatic number of the molecule.
Check #alvaDesc at: alvascience.com/alvadesc/
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New in Chemosphere (Das et al., 2026): a PLS-based q-RASAR model predicts acute oral LD50 for 614 chemicals using 2D descriptors from alvaDesc + read-across similarity.
🔗 Paper doi.org/10.1016/j.ch...
🔗 alvaDesc alvascience.com/alvadesc/
#QSAR #Toxicology #Cheminformatics #chemsky
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Number of ring systems has been described in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
Check #alvaDesc at: alvascience.com/alvadesc/
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Ring Complexity Index has been proposed in "An Algorithm for the Perception of Synthetically Important Rings" doi.org/10.1021/ci60...
Check #alvaDesc at: alvascience.com/alvadesc/
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pyBacting 0.2.16 (with CDK 2.12) is now available at https://pypi.org/project/pybacting/
#python #openscience #cheminformatics
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