A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...

Molecular descriptors remain competitive in the Mol-JEPA preprint.

On public competition splits, TabICLv2 + alvaDesc achieved higher MAE and Wilcoxon win rates than Mol-JEPA, while Mol-JEPA led on R².

Congratulations to Rottach and co-authors!
arxiv.org/abs/2608.226...

#cheminformatics #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Harary-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of..." doi.org/10.1002/9783...

Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Wiener-like index has been proposed in "Multivariate Analysis of Molecular Descriptors" doi.org/10.1002/9783...

Check #alvaDesc at: alvascience.com/alvadesc/

Opportunities (2) for computational chemists at Johnson & Johnson (Beerse Belgium | Spring House PA USA | La Jolla CA USA) ref: R-100091 | closing: 11-Oct-2026 #CADD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
jj.wd5.myworkdayjobs.com/JJ/job/Beers...

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Spanning tree number has been proposed in "The Laplacian Matrix in Chemistry" via
@pubs.acs.org doi.org/10.1021/ci00...

Check #alvaDesc at: alvascience.com/alvadesc/

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...

New research using alvaDesc:

Pydi et al. combine experimental screening with AquaBoxIL QSPR biodegradability predictions based on alvaDesc molecular descriptors to investigate new potential pyrethroid synergists.
doi.org/10.1021/acso...

#alvaDesc #QSPR #Cheminformatics

RE: https://hessen.social/@BeilsteinInstitut/117326392794320576

wonderful new tool in our cheminf box

#chemistry #cheminformatics

📄 Quick Reference Sheet for #alvaSketcher

Whether you're a new user or just need a quick reminder, our one-page Quick Reference Sheet summarizes the essential tools and shortcuts for drawing and editing molecular structures in alvaSketcher.

#Cheminformatics #MolecularEditor #alvatips #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Second Mohar index has been proposed in "A novel definition of the Wiener index for trees" doi.org/10.1021/ci00... via @pubs.acs.org

Check #alvaDesc at: alvascience.com/alvadesc/

Exploring Conformers of Small Rings: Small Experiments and Observations #RDKit #cheminformatics #memo

Last week, I attended the 2026 RDKit UGM in person. It was really nice to meet other participants and have lots of discussions with them. All the oral presentations and poster presentations were…

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

First Mohar index has been proposed in "A novel definition of the Wiener index for trees" via @pubs.acs.org doi.org/10.1021/ci00...

Check #alvaDesc at: alvascience.com/alvadesc/

Cheminformatic Data Apps (#Streamlit Tools) from DTC Laboratory, Jadavpur University

sites.google.com/jadavpuruniv...

* LipIC-O-Pred

* BitPepPred-RA

* Soil Sorption Estimator (SSE)

* FL_AOP36_predictor

* OralAbsPredict

* RDTox

#Cheminformatics #Predictions #DataApp #Predictions #DTCLab

A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...

New Paper Published from DTC Laboratory, Jadavpur University: @pubs.acs.org !

Environ. Sci. Technol. (2026) (Impact Factor 12.2)

doi.org/10.1021/acs....

#Persistence #Bioaccumulation #SoilSorption #QSPR #RASPR #Cheminformatics #Chemometrics #MachineLearning #PredictiveTool

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Quasi-Wiener index has been proposed in "A novel definition of the Wiener index for trees" via
@pubs.acs.org doi.org/10.1021/ci00...

Check #alvaDesc at: alvascience.com/alvadesc/

Opportunity for Biological Curator - Chemical Biology Resources at European Bioinformatics Institute (Hinxton Cambridgeshire UK) ref: JR4399 | contract: 3 years (renewable to 9 years max) | closing: 05-Oct-2026 #ChemBiol #cheminformatics #chemsky 🧪
embl.wd103.myworkdayjobs.com/en-US/EMBL/d...

📄 Nature Communications (2024) "Developing a machine learning model for accurate nucleoside hydrogels prediction based on descriptors" doi.org/10.1038/s414...

#alvaDesc #Cheminformatics #MachineLearning

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Complementary Information Content has been proposed in "Topological indices: their nature, mutual relatedness, and applications" doi.org/10.1016/0270...

Check #alvaDesc at: alvascience.com/alvadesc/