Alvascience

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Coulomb matrix has been proposed by
@profvlilienfeld.bsky.social et al. in "Fast and accurate modeling of molecular..." doi.org/10.1103/Phys... via @physrevlett.bsky.social

Check #alvaDesc at: alvascience.com/alvadesc/

alvaDesc - Alvascience alvaDesc Calculate, Explore, and Export Molecular Descriptors and Fingerprints AlvaDesc is a powerful, user-friendly software for generating high-quality molecular

In a few minutes, see how to:
✔ Load molecules
✔ Generate 3D coordinates
✔ Calculate descriptors & fingerprints
✔ Analyze and export results

🔗 Learn more:
www.alvascience.com/alvadesc/

#Alvascience #alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #chemsky

YouTube video by Alvascience alvaDesc v3.0 introduction

🎥 alvaDesc 3.0 – Introduction Video

A quick overview of alvaDesc, our tool for calculating molecular descriptors, fingerprints (e.g., MACCS166), and user-defined structural patterns.

▶️ Watch here:
www.youtube.com/watch?v=zm-9...

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Barysz matrix has been proposed in "QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs" doi.org/10.1021/ci00... @pubs.acs.org

Check #alvaDesc at: alvascience.com/alvadesc/

alvaDesc - Alvascience alvaDesc Calculate, Explore, and Export Molecular Descriptors and Fingerprints AlvaDesc is a powerful, user-friendly software for generating high-quality molecular

Key points: sweetness ↔ polarity/H-bonding, bitterness ↔ hydrophobicity & size, with SHAP + UMAP + applicability domain to support interpretability and reliability. alvaDesc was used to compute 0D–2D molecular descriptors.

#alvaDesc: alvascience.com/alvadesc/

#machinelearning #cheminformatics

📘 New paper (Ghosh et al., 2026): interpretable ML/QSPR models to predict sweet vs non-sweet and bitter vs non-bitter compounds on a large curated dataset.
Paper: doi.org/10.1016/j.ji...

#QSPR #bitterness #sweetness #moleculardescriptors #alvaDesc #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Burden matrix has been proposed in Burden, F. R. (1989). Molecular identification number for substructure searches. via
@pubs.acs.org
doi.org/10.1021/ci00...

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

Atomic charge weighted negative surface area has been proposed in "Development and Use of Charged Partial..." doi.org/10.1021/ac00... via @elsevierconnect.bsky.social

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🧮 Molecular descriptors (>5,400) were computed with alvaDesc, enabling atomic-, fragment-, and surface-level insights (incl. SASA mapping) and supporting OECD-aligned modeling.

🔗 More info on alvaDesc at: alvascience.com/alvadesc/

#moleculardescriptors #machinelearning

Interpretable Quantitative Structure–Activity Relationship (QSAR) for identification of potent antifungal activity agents towards Candida albicans ATCC 2091 - Molecular Diversity Fungal infections are an increasing global health issue. Despite available treatments, fungal resistance reduces medicine effectiveness. This research conducted QSAR analysis on fifty-one 4-aryl-2-hyd...

Interpretable QSAR for antifungal activity

Zapadka et al. (2025) developed a transparent QSAR model to identify potent agents against Candida albicans, combining GA–MLR with rigorous validation and mechanistic interpretation.
🔗 doi.org/10.1007/s110...

#QSAR #paper #alvaDesc #cheminformatics

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

Atomic charge weighted positive surface area has been proposed in "Development and Use of Charged Partial..." doi.org/10.1021/ac00... via
@elsevierconnect.bsky.social

Check #alvaDesc at: alvascience.com/alvadesc/

📘 New study uses QSAR + intelligent consensus prediction to model acute aquatic toxicity (LC₅₀) in endangered Japanese eel, supporting regulatory prioritisation and reduced animal testing.

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

#QSAR #Ecotoxicology #chemsky

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

Partial negative surface area has been proposed in "Development and Use of Charged Partial Surface Area..." doi.org/10.1021/ac00...

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

Partial positive surface area has been proposed in "Development and Use of Charged Partial Surface Area..." doi.org/10.1021/ac00...

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YouTube video by Alvascience alvaDesc - Molecule surface area

🎥 New short video: Molecular Surface Area in alvaDesc

Discover how SASA and atomic surface contributions change with probe radius using the new Molecular Surface Area tool in #alvaDesc.

▶️ www.youtube.com/watch?v=jt4e...
🔗 alvascience.com/alvadesc/

#video #SASA #Cheminformatics #QSAR #chemsky

📘 New study uses QSAR & q-RASAR models to predict zebrafish acute toxicity, supporting regulatory risk assessment and reduced animal testing.

🧮 Descriptors computed with alvaDesc.

Paper: doi.org/10.1016/j.jh...
alvaDesc: alvascience.com/alvadesc/

#QSAR #Ecotoxicology #Chemical #chemsky

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

Coefficient of compactness has been proposed in Zehfus, M. H., & Rose, G. D. (1986). Compact units in proteins. Biochemistry, doi.org/10.1021/bi00...

Check #alvaDesc at: alvascience.com/alvadesc/

📄 Read the full paper:
www.mdpi.com/1420-3049/31...

🔗 Learn more about Alvascience tools:
www.alvascience.com

#cheminformatics #machinelearning #insilico #chemsky

Biomimetic LC×LC + Permeapad® combined with QSAR modeling to study transdermal drug diffusion 🧪

Neri et al. integrate experimental skin-mimicking chromatography with #alvaDesc and #alvaModel to predict log Kp in a high-throughput, animal-free way.

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

CATS3D descriptors have been proposed in "Comparison of correlation vector methods for ligand-based similarity searching" doi.org/10.1023/B:JC...

Check #alvaDesc at: alvascience.com/alvadesc/

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

Balanced Permeability Index is based on BPI index been proposed in "Balanced Permeability Index..." ACS Medicinal Chemistry Letters doi.org/10.1021/acsm...

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

Plane of best fit has been proposed by @nathanbroon.bsky.social et al "Plane of best fit: A novel method to characterize..." via @pubs.acs.org doi.org/10.1021/ci30...

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Green(er) LC + QSRR for phenolic identification 🌿📈

Laganà Vinci, Arena et al. (2026) combine capillary LC, linear gradients, LRIs, and PLS-based QSRR to cut solvent use and improve retention prediction. doi.org/10.1016/j.gr...

#alvaDesc: www.alvascience.com/alvadesc/

#QSRR #QSAR #chemsky

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

VvdwZAZ van der Waals volume has been proposed in "Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond..." doi.org/10.1021/jo03...

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

McGowan volume has been proposed in McGowan, J. C. (1978). Estimates of the Properties of Liquids. J Appl Chem Biotechnol, doi.org/10.1002/jctb...

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ML-based QSAR for safer polymeric coatings (2026) developed interpretable #QSAR models to predict green #algaetoxicity (EC50) of #polymers using mixture descriptors.

🔗 #Paper: doi.org/10.1016/j.re...
🔗 #AlvaDesc: alvascience.com/alvadesc/

#machinelearning #chemsky

YouTube video by Alvascience alvaModel - Dataset comparison

📊 Dataset comparison in alvaModel

A short video showing how to compare training/test datasets using box plots and stacked bars to spot distribution shifts and class imbalance, before building QSAR/QSPR models.

🎥 www.youtube.com/watch?v=EMSt...

#QSAR #QSPR #Cheminformatics #alvaModel #chemsky

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

Hydrophilic factor has been proposed in "3D-Modelling and Prediction by WHIM Descriptors. Part 8. Toxicity and Physico-chemical..." doi.org/10.1080/1062...

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Machine Learning- and AI-Driven QSAR Models for the Discovery of Novel Potential Fungicides: FAPI (Fungicide Targeting Acid Phosphatase Inhibition) Fungal pathogens like Podosphaera xanthii (powdery mildew) and Botrytis cinerea (gray mold) cause significant agricultural losses, with fungicide resistance escalating due to the overreliance on conventional treatments. Consequently, the development of sustainable alternatives with novel modes of action is imperative for future crop protection. Acid phosphatases (APs), which play a key role in fungal phosphate metabolism and virulence, have emerged as promising molecular targets. To accelerate the identification of fungicides targeting acid phosphatase inhibition (FAPI), machine learning (ML), and artificial intelligence (AI)-driven quantitative structure–activity relationship (QSAR) models incorporating topological molecular descriptors have been employed to predict fungicidal activity. The experimental validation of the predicted candidates highlights the promising potential of these novel fungicides and underscores the value of ML- and AI-based QSAR methodologies in the development of next-generation, resistance-breaking fungicidal agents.

New J. Agric. Food Chem. paper introduces FAPI: finding novel fungicides by targeting acid phosphatase inhibition. ML/AI QSAR models, screened large libraries, and validated experimentally
doi.org/10.1021/acs....

More info on alvaDesc at alvascience.com/alvadesc/

#QSAR #cheminformatics #chemsky

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

Unsat Index has been proposed in "A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database" via
@pubs.acs.org doi.org/10.1021/ci05...

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