Alvascience
@alvascience.bsky.social
Software Solutions for Cheminformatics and QSAR
https://www.alvascience.com/
#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
https://www.alvascience.com/
#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
Pinned
🚀 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
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
🇯🇵 Webinar: What’s New in alvaModel 3.0
Our Japanese reseller AffinityScience is hosting a webinar on Dec 16 (Tue) to introduce the new features of alvaModel 3.0.
🔗 Details (JP): affinity-science.com/news_2025111...
#alvaModel #QSAR #Cheminformatics #MachineLearning #Alvascience #chemsky #webinar
Our Japanese reseller AffinityScience is hosting a webinar on Dec 16 (Tue) to introduce the new features of alvaModel 3.0.
🔗 Details (JP): affinity-science.com/news_2025111...
#alvaModel #QSAR #Cheminformatics #MachineLearning #Alvascience #chemsky #webinar
November 14, 2025 at 10:40 AM
🇯🇵 Webinar: What’s New in alvaModel 3.0
Our Japanese reseller AffinityScience is hosting a webinar on Dec 16 (Tue) to introduce the new features of alvaModel 3.0.
🔗 Details (JP): affinity-science.com/news_2025111...
#alvaModel #QSAR #Cheminformatics #MachineLearning #Alvascience #chemsky #webinar
Our Japanese reseller AffinityScience is hosting a webinar on Dec 16 (Tue) to introduce the new features of alvaModel 3.0.
🔗 Details (JP): affinity-science.com/news_2025111...
#alvaModel #QSAR #Cheminformatics #MachineLearning #Alvascience #chemsky #webinar
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
ITH – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis by..." doi.org/10.1021/ci01... via
@pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
ITH – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis by..." doi.org/10.1021/ci01... via
@pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
November 13, 2025 at 2:28 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
ITH – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis by..." doi.org/10.1021/ci01... via
@pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
ITH – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis by..." doi.org/10.1021/ci01... via
@pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
🦜 Predicting pesticide toxicity in birds
Samal et al. developed QSTR models using #alvaDesc descriptors to predict pesticide toxicity toward California quail.
🔗 Paper: doi.org/10.1039/D4EM...
🔗 alvaDesc: alvascience.com/alvadesc/
#QSAR #Cheminformatics #Ecotoxicology #InSilico #chemsky
Samal et al. developed QSTR models using #alvaDesc descriptors to predict pesticide toxicity toward California quail.
🔗 Paper: doi.org/10.1039/D4EM...
🔗 alvaDesc: alvascience.com/alvadesc/
#QSAR #Cheminformatics #Ecotoxicology #InSilico #chemsky
Intelligent consensus prediction for addressing ecotoxicological effects of diverse pesticides on California quail
Birds occupy a major portion of the ecology and are considered a valuable species. In this modern era, the application of pesticides has increased and caused very severe harmful consequences to variou...
doi.org
November 13, 2025 at 2:27 PM
🦜 Predicting pesticide toxicity in birds
Samal et al. developed QSTR models using #alvaDesc descriptors to predict pesticide toxicity toward California quail.
🔗 Paper: doi.org/10.1039/D4EM...
🔗 alvaDesc: alvascience.com/alvadesc/
#QSAR #Cheminformatics #Ecotoxicology #InSilico #chemsky
Samal et al. developed QSTR models using #alvaDesc descriptors to predict pesticide toxicity toward California quail.
🔗 Paper: doi.org/10.1039/D4EM...
🔗 alvaDesc: alvascience.com/alvadesc/
#QSAR #Cheminformatics #Ecotoxicology #InSilico #chemsky
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
V 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/
V 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/
November 12, 2025 at 10:31 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
V 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/
V 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/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
D total accessibility 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/
D total accessibility 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/
November 11, 2025 at 9:56 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
D total accessibility 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/
D total accessibility 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/
🧴 Predicting plasticizer migration from PVC materials
Lee et al. quantified migration of 10 phthalate & non-phthalate plasticizers from PVC into artificial saliva and sweat.
Using molecular descriptors from #alvaDesc to predict migration behavior.
🔗 Paper: doi.org/10.1016/j.sc...
Lee et al. quantified migration of 10 phthalate & non-phthalate plasticizers from PVC into artificial saliva and sweat.
Using molecular descriptors from #alvaDesc to predict migration behavior.
🔗 Paper: doi.org/10.1016/j.sc...
November 11, 2025 at 9:33 AM
🧴 Predicting plasticizer migration from PVC materials
Lee et al. quantified migration of 10 phthalate & non-phthalate plasticizers from PVC into artificial saliva and sweat.
Using molecular descriptors from #alvaDesc to predict migration behavior.
🔗 Paper: doi.org/10.1016/j.sc...
Lee et al. quantified migration of 10 phthalate & non-phthalate plasticizers from PVC into artificial saliva and sweat.
Using molecular descriptors from #alvaDesc to predict migration behavior.
🔗 Paper: doi.org/10.1016/j.sc...
We’re excited to celebrate a new milestone! 🎉
The chapter "alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints" doi.org/10.1007/978-... has now been cited over 300 times.
In total, alvaDesc is cited in 600+ scientific papers and book chapters.
The chapter "alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints" doi.org/10.1007/978-... has now been cited over 300 times.
In total, alvaDesc is cited in 600+ scientific papers and book chapters.
alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints
In this chapter we will present alvaDesc, a software to calculate and analyze molecular descriptors and fingerprints. Molecular descriptors and fingerprints play an essential role in quantitative stru...
doi.org
November 10, 2025 at 1:22 PM
We’re excited to celebrate a new milestone! 🎉
The chapter "alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints" doi.org/10.1007/978-... has now been cited over 300 times.
In total, alvaDesc is cited in 600+ scientific papers and book chapters.
The chapter "alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints" doi.org/10.1007/978-... has now been cited over 300 times.
In total, alvaDesc is cited in 600+ scientific papers and book chapters.
#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/
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/
November 10, 2025 at 10:19 AM
#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/
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/
📢 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
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
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。
affinity-science.com
November 10, 2025 at 10:18 AM
📢 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
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
Achiral descriptors were calculated with #alvaDesc.
🔗 doi.org/10.1016/j.jc...
➡️ alvascience.com/alvadesc/
#QSAR #Cheminformatics #Chromatography #ChiralRecognition
November 6, 2025 at 7:24 AM
🧬 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
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/
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/
November 6, 2025 at 6:28 AM
#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/
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/
“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/
November 5, 2025 at 9:02 AM
#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/
“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/
🚀 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
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
November 4, 2025 at 11:07 AM
🚀 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
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
🐟 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
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
October 31, 2025 at 8:42 AM
🐟 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
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
🔬 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.
🔹 alvaDesc was used to calculate molecular descriptors, supporting mechanistic understanding and predictive accuracy.
October 30, 2025 at 1:52 PM
🔬 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.
🔹 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/
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/
October 30, 2025 at 1:44 PM
#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/
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
Using alvaDesc molecular descriptors, the stacked model achieved R² = 0.71 and Q² = 0.80.
📄 doi.org/10.1016/j.to...
#QSAR #Ecotoxicology
October 29, 2025 at 12:58 PM
🐟 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
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/
Accessibility directional WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem....
Check #alvaDesc at: alvascience.com/alvadesc/
October 29, 2025 at 12:55 PM
#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/
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/
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/
October 28, 2025 at 8:30 AM
#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/
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
📄 doi.org/10.1016/j.jm...
🔗 alvascience.com
#Cheminformatics #MachineLearning #QSPR #DrugDiscovery
October 24, 2025 at 10:30 AM
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
📄 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/
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/
October 23, 2025 at 12:09 PM
#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/
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
ANN achieved R² > 0.9 using DFT- and MD-derived features.
📄 doi.org/10.1016/j.ri...
🔗 alvascience.com/alvadesc/
#Cheminformatics #MachineLearning #InSilico
October 22, 2025 at 12:34 PM
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
ANN achieved R² > 0.9 using DFT- and MD-derived features.
📄 doi.org/10.1016/j.ri...
🔗 alvascience.com/alvadesc/
#Cheminformatics #MachineLearning #InSilico
📘 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
Watch how to access it for alvaDesc (same for all tools):
🎬 youtube.com/watch?v=haGK...
#alvaDesc #QSAR #cheminformatics #documentation #chemsky
alvaDesc - Documentation
YouTube video by Alvascience
youtube.com
October 21, 2025 at 3:38 PM
📘 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
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/
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/
October 21, 2025 at 10:30 AM
#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/
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/
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/
October 17, 2025 at 4:19 PM
#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/
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/