Joined February 2019
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May 19
alvaQSAR 1.2 is here — a FREE web-based QSAR platform for rapid in silico prediction of environmental and toxicological endpoints.
✔ 9 OECD-aligned models
✔ Applicability Domain & QMRF
✔ Prediction reports & charts
✔ Designed to support alternatives to animal testing
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Jun 12
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Kier alpha-modified shape indices have been described in Kier, L. B. (1986) doi.org/10.1002/qsar.1986005… and Kier, L. B. (1986) doi.org/10.1002/qsar.1986005…
Check #alvaDesc at: alvascience.com/alvadesc/
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Jun 11
How do you check if your #QSAR/#QSPR model captures real relationships and not chance correlations?
Learn how to perform a Y-Randomization (Y-Scrambling) test in alvaModel with our video tutorial.
🔗 alvascience.com/alvamodel/
🎥 youtube.com/watch?v=jrmkEmmY…
#MachineLearning
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Jun 10
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Kier alpha-modified shape indices have been described in Kier, L. B. (1986) doi.org/10.1002/qsar.1986005… and Kier, L. B. (1986) doi.org/10.1002/qsar.1986005…
Check #alvaDesc at: alvascience.com/alvadesc/
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Jun 9
New paper citing #alvaDesc 🧪
Al-lahowani et al. (2026) combined biological testing, molecular docking, and cheminformatics to investigate quinolone-based anticancer agents active against colorectal cancer cells.
📄 doi.org/10.1111/cbdd.70324
🔗 alvascience.com/alvadesc/
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Jun 8
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
All-path Wiener index has been described in Lukovits, I. (1998). An All-Path Version of the Wiener Index. via @JCIM_JCTC doi.org/10.1021/ci9700541
Check #alvaDesc at: alvascience.com/alvadesc/
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Jun 5
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Local Polarizability Indexis based on atomic polarizabilities of bonded atoms.
Check #alvaDesc at: alvascience.com/alvadesc/
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Jun 4
New paper using #alvaDesc:
D’Anna et al. introduce AGAPE, an ML workflow for predicting G-quadruplex stabilization.
alvaDesc descriptors were combined with quantum chemical features to support interpretable prediction of G4 stabilizers.
🔗 pubs.acs.org/doi/10.1021/acs…
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Jun 3
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Eccentric connectivity index has been proposed in Sharma, et al. (1997). Eccentric connectivity index: A novel highly... via @JCIM_JCTC doi.org/10.1021/ci960049h
Check #alvaDesc at: alvascience.com/alvadesc/
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Jun 2
New paper citing Alvascience tools:
Garibay-Manríquez et al. (2026) used alvaMolecule for structure checking and data curation in a chemoinformatic study of 1,5-disubstituted tetrazoles as potential anticancer resistance agents.
📄 doi.org/10.1021/acsomega.6c0…
#alvaMolecule
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Jun 1
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Xu Index has been proposed in Ren, B. (1999). A New Topological Index for QSPR of Alkanes. via @JCIM_JCTC doi.org/10.1021/ci980098p
Check #alvaDesc at: alvascience.com/alvadesc/
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May 29
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Gutman Molecular Topological Index has been proposed in "Selected Properties of the Schultz Molecular Topological Index" via @JCIM_JCTC doi.org/10.1021/ci00021a009
Check #alvaDesc at: alvascience.com/alvadesc/
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May 28
New research highlights a machine learning-guided workflow to identify potential anti-ovarian cancer leads from fungal secondary metabolites.
doi.org/10.1016/j.insi.2026.…
Using alvaDesc molecular descriptors, the study combined ML, docking, ADMET, MD simulations, and MM-GBSA analysis
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May 28
Antcamphin-G emerged as a promising computational lead with strong predicted ERBB2 binding.
More on alvaDesc: alvascience.com/alvadesc/
#Alvascience #alvaDesc #QSAR #MachineLearning #DrugDiscovery #Cheminformatics
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May 27
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
SMTI by valence vertex degree has been proposed in "Topological organic chemistry. 1. Graph theory and topological..." via @JCIM_JCTC
doi.org/10.1021/ci00063a012
Check #alvaDesc at: alvascience.com/alvadesc/
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May 26
New study by Li et al. applies an integrated in silico workflow to identify potential inhibitors of the Nipah virus matrix protein.
#AlvaDesc was used to calculate molecular descriptors for QSAR modeling and candidate prioritization.
📄 doi.org/10.1016/j.insi.2026.…
#DrugDiscovery
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May 26
Join the webinar with @ZastraIndia on integrated QSAR and cheminformatics workflows using Alvascience tools.
From molecular curation and 5,000 descriptors with alvaDesc to QSAR modelling, deployment, and de novo design.
📅 May 29, 2026 | 3 PM IST
🔗 events.teams.microsoft.com/e…
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May 25
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Schultz Molecular Topological Index has been proposed in "Topological organic chemistry. 1..." via @JCIM_JCTC
doi.org/10.1021/ci00063a012
Check #alvaDesc at: alvascience.com/alvadesc/
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May 22
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Radial centric information index has been proposed in Bonchev, D. (1983). Information theoretic indices for characterization of chemical structures.
Check #alvaDesc at: alvascience.com/alvadesc/
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May 21
📢 Free Webinar — Introduction to the Alvascience Software Suite Join our Japanese reseller @AffinityScience on Tuesday, June 2 for a webinar introducing the Alvascience software suite, including live demonstrations of our tools.
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May 21
🔹 #alvaMolecule
🔹 #alvaDesc
🔹 #alvaModel / #alvaRunner
🔹 #alvaBuilder
Participation is free.
Details & registration ↓ affinity-science.com/news_20…
#Alvascience #Cheminformatics #QSAR #MolecularModeling #DrugDiscovery #InSilico
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