Chemical data, a modelling question or a workflow to improve?

Alvascience offers cheminformatics consulting, QSAR modelling and custom scientific software development.

Tell us about your project: alvascience.com/services/

#software #QSAR #cheminformatics #chemsky

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

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

Check #alvaDesc at: alvascience.com/alvadesc/

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

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

Check #alvaDesc at: alvascience.com/alvadesc/

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

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

Check #alvaDesc at: alvascience.com/alvadesc/

#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/

alvaBuilder is featured in a new @cancers-mdpi.bsky.social
review on AI and big data in cancer drug discovery, among tools for iterative compound-library screening and generation.

Great to see our work included!
doi.org/10.3390/canc...

#DrugDiscovery #MolecularDesign #QSAR #alvaBuilder #chemsky

#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/

#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/

𝑴𝒐𝒍𝒆𝒄𝒖𝒍𝒂𝒓 𝑫𝒊𝒗𝒆𝒓𝒔𝒊𝒕𝒚 (E-ISSN 1573-501X, link.springer.com/journal/11030, @springernature.com ) is pleased to offer two poster awards at the 25th #EuroQSAR, to be organized from 27 Sept-1 Oct, 2026 in #Perugia, Italy.

www.euroqsar.org/poster

All the best to the contestants!
#QSAR #Award #BestPosters

#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/

Inside alvaQSAR #3: A value or a class?

Regression predicts a numerical value; binary classification predicts one of two classes.

Check the units or class definitions to understand your result.

www.alvascience.com/alva/qsar/

#QSAR #alvatips #chemsky

#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/

#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/

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

Bond 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/

Can molecular descriptors complement graph neural networks?

A new BCF study combines transfer-learned graph representations with selected #alvaDesc descriptors and AutoGluon.
A nice example of multimodal molecular modeling doi.org/10.1016/j.jw...

#QSAR #Cheminformatics #alvaDesc #chemsky

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

Structural 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/

✏️ Coming soon: alvaSketcher

Our new lightweight, cross-platform 2D molecular editor for creating and editing chemical structures, designed for cheminformatics, QSAR/QSPR and molecular design workflows.
More details coming soon!

#alvaSketcher #Cheminformatics #QSAR #chemsky

New paper using alvaDesc and alvaModel 🧪

A recent QSPR study combined experimental PAMPA measurements with 5,666 descriptors calculated by alvaDesc and models developed with alvaModel to investigate skin permeability and
retention of chalcones.

📄 doi.org/10.17344/acs...

#QSAR #QSPR #chemsky

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

Neighbourhood Total 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/