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
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Randic molecular profiles have been proposed in Randić, M. (1995). Molecular Shape Profiles. via @pubs.acs.org
doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
Randic molecular profiles have been proposed in Randić, M. (1995). Molecular Shape Profiles. via @pubs.acs.org
doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
December 1, 2025 at 4:45 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Randic molecular profiles have been proposed in Randić, M. (1995). Molecular Shape Profiles. via @pubs.acs.org
doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
Randic molecular profiles have been proposed in Randić, M. (1995). Molecular Shape Profiles. via @pubs.acs.org
doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HATSw – GETAWAY descriptors have 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/
HATSw – GETAWAY descriptors have 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 28, 2025 at 3:32 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HATSw – GETAWAY descriptors have 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/
HATSw – GETAWAY descriptors have 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/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HATSkw – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis..." doi.org/10.1021/ci01... via @pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
HATSkw – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis..." doi.org/10.1021/ci01... via @pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
November 26, 2025 at 2:33 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HATSkw – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis..." doi.org/10.1021/ci01... via @pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
HATSkw – GETAWAY descriptor has been proposed in "Structure/Response Correlations and Similarity/Diversity Analysis..." doi.org/10.1021/ci01... via @pubs.acs.org
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
HTw – 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/
HTw – 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 24, 2025 at 2:34 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
HTw – 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/
HTw – 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/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Hkw – 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/
Hkw – 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 21, 2025 at 3:58 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Hkw – 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/
Hkw – 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/
🌱 Predict Ready Biodegradability with alvaQSAR
alvaQSAR includes validated QSAR models to predict whether a chemical is Readily Biodegradable according to #OECD & #REACH.
Built from 1,722 compounds, the models use kNN, PLS-DA, SVM + a consensus classifier for robust predictions
#ECHA #alvaQSAR
alvaQSAR includes validated QSAR models to predict whether a chemical is Readily Biodegradable according to #OECD & #REACH.
Built from 1,722 compounds, the models use kNN, PLS-DA, SVM + a consensus classifier for robust predictions
#ECHA #alvaQSAR
November 20, 2025 at 2:39 PM
🎉 Great news for Mac users!
We’re happy to share that all #Alvascience software tools - alvaDesc, alvaModel, alvaBuilder, alvaRunner, and alvaMolecule - are fully compatible with macOS Tahoe.
🔗 Learn more about our tools: alvascience.com
#macOS #Tahoe #software #cheminformatics #chemsky
We’re happy to share that all #Alvascience software tools - alvaDesc, alvaModel, alvaBuilder, alvaRunner, and alvaMolecule - are fully compatible with macOS Tahoe.
🔗 Learn more about our tools: alvascience.com
#macOS #Tahoe #software #cheminformatics #chemsky
November 20, 2025 at 2:19 PM
🎉 Great news for Mac users!
We’re happy to share that all #Alvascience software tools - alvaDesc, alvaModel, alvaBuilder, alvaRunner, and alvaMolecule - are fully compatible with macOS Tahoe.
🔗 Learn more about our tools: alvascience.com
#macOS #Tahoe #software #cheminformatics #chemsky
We’re happy to share that all #Alvascience software tools - alvaDesc, alvaModel, alvaBuilder, alvaRunner, and alvaMolecule - are fully compatible with macOS Tahoe.
🔗 Learn more about our tools: alvascience.com
#macOS #Tahoe #software #cheminformatics #chemsky
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HIC – 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/
HIC – 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 20, 2025 at 2:17 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HIC – 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/
HIC – 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/
🧪 Terpenes as Sustainable Diesel Fuel Alternatives
Patel et al. (2026) used alvaDesc to calculate 5,000+ molecular descriptors for predicting key fuel properties with ANN models — identifying terpenes like farnesene, β-pinene, and bisabolene as promising diesel substitutes.
Patel et al. (2026) used alvaDesc to calculate 5,000+ molecular descriptors for predicting key fuel properties with ANN models — identifying terpenes like farnesene, β-pinene, and bisabolene as promising diesel substitutes.
November 19, 2025 at 2:59 PM
🧪 Terpenes as Sustainable Diesel Fuel Alternatives
Patel et al. (2026) used alvaDesc to calculate 5,000+ molecular descriptors for predicting key fuel properties with ANN models — identifying terpenes like farnesene, β-pinene, and bisabolene as promising diesel substitutes.
Patel et al. (2026) used alvaDesc to calculate 5,000+ molecular descriptors for predicting key fuel properties with ANN models — identifying terpenes like farnesene, β-pinene, and bisabolene as promising diesel substitutes.
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HIC – 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/
HIC – 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 18, 2025 at 2:39 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
HIC – 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/
HIC – 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/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
ISH – 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/
ISH – 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 17, 2025 at 1:40 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
ISH – 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/
ISH – 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/
🇯🇵 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/
#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...
#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/
🧬 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