Alvascience

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

K global shape WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

alvaDescオンライン講習会 基礎コース（2025年12月）開催のご案内 | 株式会社アフィニティサイエンス alvaDescオンライン講習会 基礎コース（2025年12月）のニュースです。

📢 Our Japanese reseller AffinityScience will host a free #alvaDesc online workshop on December 2 (Tue)!

The hands-on session will cover key features, tips, and practical exercises for molecular descriptor calculation.

🔗 Details affinity-science.com/news_2025103...

#Cheminformatics #QSAR #chemsky

🧬 New study in J. Chromatography Open predicts enantioseparations using achiral & chiral molecular descriptors.

Achiral descriptors were calculated with #alvaDesc.

🔗 doi.org/10.1016/j.jc...
➡️ alvascience.com/alvadesc/

#QSAR #Cheminformatics #Chromatography #ChiralRecognition

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

Total symmetry WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

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

“A” Total size WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

YouTube video by Alvascience alvaModel v3.0 - Introduction

🎥 Introduction video: youtu.be/5TVcpxTdQAY
🔗 More info at: alvascience.com/alvamodel

#QSAR #Cheminformatics #DrugDiscovery #alvaModel #AI4Science #QSPR #MachineLearning

🚀 alvaModel 3.0.0 is here!
Our biggest update yet brings:

✅ Decision Tree & Random Forest models
✅ AUROC, F1 Score, MCC, CI plots
✅ Radar plots, ROC & PR curves
✅ New interface for model comparison
✅ External prediction without alvaRunner

✅ Performance: R²=0.65 (training), Q²=0.65 (CV), R²=0.72 (test)
📈 Built-in AD ensures reliable predictions within defined chemical space.
Available free in alvaQSAR, with full documentation and automatic QPRF reports.

🔗 alvascience.com/alva/qsar/

#alvaDesc #EnvironmentalScience #OECD #REACH

Quantitative read-across structure–property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms The Bioconcentration Factor (BCF) is used to evaluate the bioaccumulation potential of chemical substances in reference organisms, and it directly correlates with ecotoxicity. Traditional in vivo BCF ...

📊 Based on Bhattacharyya et al., 2024 doi.org/10.1039/D4EM..., the model uses 978 molecules and 6 2D descriptors:
• X1A (branching ↓ logBCF)
• Cl-089, MLOGP (lipophilicity ↑ bioaccumulation)
• MaxsOH, MaxdO, B03[C–N] (H-bonding ↓ logBCF)

#Toxicology #PBT #InSilico

🐟 Predicting bioaccumulation with #alvaQSAR

The Bioconcentration Factor (BCF) #QSAR model predicts the log(BCF) of chemicals in aquatic organisms, a key step in assessing bioaccumulation and environmental risk under OECD REACH.

🔗 alvascience.com/alva/qsar/

#Cheminformatics #chemsky

alvaDesc - Alvascience alvaDesc AlvaDesc is the next-generation tool designed for the seamless calculation of a wide range of molecular descriptors, molecular fingerprints, and

📄 Paper: "LSS and QSRR combined modelling for mechanistic elucidation of phenolic compound retention under diverse reversed-phase conditions" doi.org/10.1016/j.ac...

🔗 More info on #alvaDesc alvascience.com/alvadesc/

#QSRR #HPLC #AnalyticalChemistry #Cheminformatics #moleculardescriptors #chemsky

🔬 New research in Anal Chim Acta combines Linear Solvation Structure (LSS) and QSRR modeling to better predict chromatographic retention of phenolic compounds.

🔹 alvaDesc was used to calculate molecular descriptors, supporting mechanistic understanding and predictive accuracy.

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

Total size WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

🐟 New study in by Bhattacharyya, Das & Ojha (2025) integrates QSAR, q-RASAR, and ARKA to predict chemical toxicity in salmon species.

Using alvaDesc molecular descriptors, the stacked model achieved R² = 0.71 and Q² = 0.80.

📄 doi.org/10.1016/j.to...
#QSAR #Ecotoxicology

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Accessibility directional WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem....

Check #alvaDesc at: alvascience.com/alvadesc/

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

Symmetry directional WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

New QSPR study in J. Mol. Graphics & Modelling by Ouaissa et al. (2026) used #alvaDesc and #alvaModel to predict logP of psychoanaleptic drugs.

📄 doi.org/10.1016/j.jm...
🔗 alvascience.com

#Cheminformatics #MachineLearning #QSPR #DrugDiscovery

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

Shape directional WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

New study in Results in Engineering uses #alvaDesc + ML to predict corrosion inhibition of phenyl phthalimide derivatives

ANN achieved R² > 0.9 using DFT- and MD-derived features.

📄 doi.org/10.1016/j.ri...
🔗 alvascience.com/alvadesc/

#Cheminformatics #MachineLearning #InSilico

YouTube video by Alvascience alvaDesc - Documentation

📘 All Alvascience tools come with detailed documentation — covering the GUI, CLI, molecular representation, and descriptor references.

Watch how to access it for alvaDesc (same for all tools):
🎬 youtube.com/watch?v=haGK...

#alvaDesc #QSAR #cheminformatics #documentation #chemsky

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

Size directional WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...

Check #alvaDesc at: alvascience.com/alvadesc/

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

3D-MoRSE descriptors have been proposed in "The Coding of the Three-Dimensional Structure of Molecules by Molecular..." via @pubs.acs.org

doi.org/10.1021/ci95...

Check #alvaDesc at: alvascience.com/alvadesc/

Pandey & Roy (2025) apply read-across + ML to predict drug-induced cardiotoxicity using FDA DICTrank data 🧠

Descriptors from #alvaDesc enabled robust and interpretable models.

📄 doi.org/10.1016/j.in...
🔗 alvascience.com/alvadesc/

#QSAR #Cheminformatics #DrugSafety #InSilico #chemsky

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

RDF descriptors have been proposed in "Deriving the 3D structure of organic molecules from their infrared spectra" doi.org/10.1016/S092...

Check #alvaDesc at: alvascience.com/alvadesc/

Accessible in alvaQSAR, a free web platform offering predictive models for human health and environmental endpoints, each with detailed scientific documentation.

Try it out at: alvascience.com/alva/qsar/

#alvaQSAR #QSAR #Cheminformatics #Ecotoxicology #InSilico #ToxicityPrediction

🔹 Key features:
• Fully validated following OECD principles (R² ≈ 0.65; Q² ≈ 0.63)
• Built-in applicability domain assessment
• Automatic QPRF reports (PDF) for transparent documentation

🔹 Included models:
• M1_KNN_MD – k-Nearest Neighbors based on molecular descriptors
• M2_KNN_ECFP – k-Nearest Neighbors using molecular fingerprints (ECFP)
• Consensus model – combines both for enhanced accuracy and robustness

Developed from a dataset of 546 organic compounds, these models estimate toxicity as –log(LC₅₀ [mol/L]) and apply validated similarity-based methods for reliable and interpretable predictions (Cassotti et al., 2014).

🦐 Predicting aquatic toxicity with the Daphnia magna QSAR models in alvaQSAR.

The Daphnia magna LC₅₀ (48 h) models provide a quantitative structure–activity relationship (QSAR) approach to predict acute aquatic toxicity according to OECD REACH Code 9.1.1.

Try it out at: alvascience.com/alva/qsar/

In J. Comput.-Aided Mol. Des. Nagare et al. (2025) developed robust QSAR models for FGFR-1 inhibitors, combining computational & experimental validation.
Descriptors from #alvaDesc
🔗 alvascience.com/alvadesc/
📄 doi.org/10.1007/s108...

#QSAR #cheminformatics #FGFR1 #drugdiscovery #chemsky