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

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

AI-Enabled Automation for Sustainable Chiral Resolution at University College London on FindAPhD.com PhD Project - AI-Enabled Automation for Sustainable Chiral Resolution at University College London, listed on FindAPhD.com

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

AI-Predicting Compound Affinity. We Aren't There Yet.

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/

Original post on social.edu.nl

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 v2.9.0 released Just a quick note to say that Daniel Lowe has released OPSIN v.2.9.0 , the first release since Oct 2023. This is now available via the EMBL-...

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

Associate Director, Discovery Informatics At Johnson & Johnson, we believe health is everything. Our strength in healthcare innovation empowers us to build a world where complex diseases are prevented, treated, and cured, where treatments...

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

Aqemia - Molecular Generation Team Manager The role As Manager of Molecular Generation Team, you will lead the multidisciplinary team responsible for developing our methods to design novel, highly potent and synthesizable molecules. You will b...

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...

Cross ionization mode chemical similarity prediction between tandem mass spectra in metabolomics - Nature Communications Mass spectrometry is a cornerstone of untargeted metabolomics, but comparisons across ionization modes have remained a substantial challenge due to the distinct fragmentation patterns produced by each...

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/

Lead Cheminformatician Lead Cheminformatician

Opportunity for cheminformatician at Novo Nordisk (Lexington MA USA) #cheminformatics #DataScience #CompChem #AI #ML #ChemJobs #chemsky 🧪
careers.novonordisk.com/job/Lexingto...

#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/

You can also create custom standardizers tailored to your workflow.

🔗 alvascience.com/alvamolecule/

#Cheminformatics #DataCuration #QSAR

🎥 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

#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/

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

#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/

#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/

Client Challenge

pyBacting 0.2.16 (with CDK 2.12) is now available at https://pypi.org/project/pybacting/

#python #openscience #cheminformatics

CDK 2.12 Version 2.12 of the Chemistry Development Kit has been released. It is the last release with contributions by our NWO Open Science grant. This release adds some nice new APIs: * harmonize hydrogens to various states: depiction, stereo, minimal, and unsafe (useful for depictions) * generate wedge bonds based on coordinates and stereochemistry * more Markush / RGroup support * atropisomers via CXSMILES * sugar extraction I also update the following libraries/tools to use CDK 2.12: * NanoJava 2.16 * Bacting 1.0.10 (and the Python pyBacting will follow asap)

CDK 2.12 blogpost chem-bla-ics.linkedchemistry.info/2026/03/08/cdk-2.12.html https://doi.org/10.59350/gw9at-srp84

Replies will show up in the blog

#cdk #java #cheminformatics #openscience

Change heterocycle to another isoster with HCIE #memo #cheminformatics #RDKit Aromatic heterocycles are often used drug design as central core of molecule and they are often replaced another isosteric heterocycles for improvement of potency, ADMET or finding new IP space. Th…

Change heterocycle to another isoster with HCIE #memo #cheminformatics #RDKit iwatobipen.wordpress.com/2026/03/08/c...

Screenshot of the linked website, sllowing you to draw a molecule or copy a SMILES, or just ask for compounds in a species. Filter by mass, year of finding, or more. And downloadable for faster searching.

"LOTUS Wikidata Explorer" adafede.github.io/marimo/apps/lotus_wikida... (by @adafede)

With @wikidata, QLever, IDSM, the @cdk, and more

#openscience #cheminformatics

A strong example of alvaDesc + interpretable ML accelerating inhibitor discovery.

🔗 alvascience.com/alvadesc/

#Alvascience #alvaDesc #MachineLearning #Corrosion #QSAR #moleculardescriptors #cheminformatics #machinelearning