Alvascience

#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/

alvaDesc used in modeling organophosphorus #flameretardants 🔥
Li et al. applied alvaDesc descriptors + ML to predict flame retardancy in epoxy resin.

Paper: doi.org/10.1016/j.po...
More on alvaDesc: alvascience.com/alvadesc/

#QSAR #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/

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

Bonding 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/

Zhu et al. propose a unified framework for modeling contaminant degradation, combining redox potentials and molecular descriptors from alvaDesc

Read: doi.org/10.1016/j.wa...
More on alvaDesc: alvascience.com/alvadesc/

#QSAR #Chemoinformatics #WaterResearch #moleculardescriptors #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/

YouTube video by Alvascience alvaModel v2.0 introduction

Interested in QSAR/QSPR modeling?
Check out this short video introducing alvaModel, a tool for building and validating predictive models in cheminformatics.

🎥 www.youtube.com/watch?v=U0J2...
🔗 www.alvascience.com/alvamodel/

#QSAR #QSPR #Cheminformatics #alvaModel #MachineLearning #chemsky

📄 Zhu et al. (2025) developed 26 QSPR models to predict adsorption (log K) of organic contaminants using ML and alvaDesc descriptors.

🔗 Paper: doi.org/10.1016/j.ma...
🔗 More on alvaDesc: alvascience.com/alvadesc/

#QSPR #ML #Cheminformatics #moleculardescriptors #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

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/

🧪 New study by Noviandy et al. applies explainable ML to predict HCV NS5B inhibitor activity using ensemble LightGBM and QSAR descriptors from #alvaDesc.

🔗 doi.org/10.1016/j.is...
📘 alvascience.com/alvadesc/

#DrugDiscovery #QSAR #MachineLearning #HepatitisC #Chemoinformatics #chemsky

CombinatorixPy, a Python tool to compute mixture descriptors for QSAR/QSPR using Cartesian-based combinations doi.org/10.1016/j.so... SoftwareX

Supports descriptors from alvaDesc via CLI wrapper: alvascience.com/python-alvad...

More on alvaDesc: alvascience.com/alvadesc/

#cheminformatics #chemsky

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

Neighbourhood 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/

New QSPR study by Ascencio-Medina et al. explores dielectric constant prediction in polymers using ML and alvaDesc molecular descriptors.
🔗 doi.org/10.3390/poly...

More on alvaDesc: alvascience.com/alvadesc/

#moleculardescriptor #QSPR #Polymers #ML #alvaDesc #Cheminformatics #chemsky

YouTube video by Alvascience alvaMolecule - Scaffold analysis

🔍 Identify core scaffolds in your molecular dataset with alvaMolecule’s Scaffold Analysis tool.
Quickly visualize, filter, and explore frameworks across your compounds.
▶️ Watch: youtube.com/watch?v=o6o4...
ℹ️ More: alvascience.com/alvamolecule/

#cheminformatics #scaffold #alvaMolecule #chemsky #free

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

Graph vertex complexity index has been proposed in "Discrimination of isomeric structures using information theoretic topological..." doi.org/10.1002/jcc....

Check #alvaDesc at: alvascience.com/alvadesc/

alvaQSARを使ってみました alvaQSARの試用レポート

📢 See alvaQSAR in action.

Our partner Affinity Science has just published a hands-on review (in Japanese) of alvaQSAR.

🔗 Read the article: www.affinity-science.org/2025/07/alva...
🌐 More on #alvaQSAR: www.alvascience.com/alva/qsar/

#QSAR #Cheminformatics #Toxicology #PredictiveModeling

New paper by Paixão et al. identifies potential SmTGR inhibitors against schistosomiasis using docking, ADMET, and QSAR. Molecular descriptors were computed with #alvaDesc.

🧪 doi.org/10.3390/path...
🔗 alvascience.com/alvadesc/

#DrugDiscovery #Cheminformatics #QSAR #chemsky

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

Kier symmetry index has been proposed in Kier, L. B. Inclusion of Symmetry as a Shape Attribute in Kappa Index Analysis. doi.org/10.1002/qsar...

Check #alvaDesc at: alvascience.com/alvadesc/

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

Mean information content on the distance equality has been proposed in "On topological characterization of molecular branching" doi.org/10.1002/qua....

Check #alvaDesc at: alvascience.com/alvadesc/

Predictive Modeling of Yield Sooting Index Using Machine Learning with Uncertainty Estimation This study explores the development of two predictive models for the yield sooting index (YSI) of various fuels using the advanced capabilities of machine learning (ML), particularly multilayer percep...

Hosni et al. used alvaDesc to develop ML models predicting Yield Sooting Index (YSI) of hydrocarbons, with uncertainty estimation. A QSPR approach applied to combustion chemistry. doi.org/10.1021/acso...

More on alvaDesc: alvascience.com/alvadesc/

#QSPR #Combustion #SootingIndex #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Mean information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana

Check #alvaDesc at: alvascience.com/alvadesc/

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

Total information content on the distance equality has been proposed in "On topological characterization of molecular branching" doi.org/10.1002/qua....

Check #alvaDesc at: alvascience.com/alvadesc/

New study in Pharmaceuticals (2025) by Bueso-Bordils et al. explores topological models derived from pharmacokinetic equations to support antibacterial drug discovery.
Glad to see alvaMolecule used for dataset curation!

📄 doi.org/10.3390/ph18...
🔗 alvascience.com/alvamolecule/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana

Check #alvaDesc at: alvascience.com/alvadesc/

Chemometric modeling, inverse docking, and molecular simulations-driven design for multilayered prioritization of novel leishmanicidal agents based on a 2-aminobenzimidazole scaffold - Molecular Diver... Leishmaniasis, a major neglected tropical disease (NTD), affects millions of people globally. Current treatments are plagued by infection relapse, high toxicity, and lengthy regimens. A contemporary s...

🔬 New paper in Molecular Diversity by Biswas et al. presents a multilayered approach for identifying novel leishmanicidal agents using 2-aminobenzimidazole scaffolds.

🧪 alvaDesc (www.alvascience.com/alvadesc/) was used to calculate #moleculardescriptors for #QSAR modeling

📖 doi.org/10.1007/s110...

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

Information index on molecular size has been proposed in Bertz, S. H. The First General Index of Molecular Complexity. via @pubs.acs.org
doi.org/10.1021/ja00...

Check #alvaDesc at: alvascience.com/alvadesc/

Alvascience Tools Now Fully Optimized for Apple Silicon - Alvascience Alvascience Tools Now Fully Optimized for Apple Silicon Apple's M1 processor (Image source: apple.com) With the release of alvaDesc 3.0, all Alvascience tools, including alvaDesc, alvaBuilder, alvaMod...

🚀 All Alvascience tools are fully optimized for Apple Silicon (M1/M2/M3)!

Enjoy faster performance on macOS for molecular descriptors, QSAR/QSPR modeling, and more.

🔗 alvascience.com/alvascience-...

#cheminformatics #AppleSilicon #QSAR #QSPR #alvaDesc #Alvascience #chemsky

🔗 Try it out: www.alvascience.com/alva/qsar/

#QSAR #cheminformatics #computationaltoxicology #alvaQSAR #alvaDesc #moleculardescriptors #chemicalsafety #chemsky

Powered by alvaDesc molecular descriptors, it currently supports prediction of:

🔹 Biomagnification Factor
🔹 Bioconcentration Factor
🔹 Ready Biodegradability
🔹 Daphnia magna LC₅₀
🔹 Fathead minnow LC₅₀

More endpoints will be added soon.

🚀 We’re pleased to introduce alvaQSAR, a new free web platform for predicting chemical properties using QSAR models.

alvaQSAR simplifies the process from structure input to report generation, no installation needed.