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Alvascience
@alvascience.bsky.social
590 followers 420 following 380 posts
Software Solutions for Cheminformatics and QSAR
https://www.alvascience.com/

#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
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alvascience.bsky.social
Alvascience @alvascience.bsky.social · Nov 4
🚀 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
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Local Dipole Index has been proposed in "Systematic QSAR Procedures with Quantum Chemical Descriptors" doi.org/10.1002/qsar...

Check #alvaDesc at: alvascience.com/alvadesc/
December 31, 2025 at 8:33 AM
alvascience.bsky.social
Happy holidays from all of us at Alvascience!
Thank you for your continued support throughout the year, we look forward to new ideas, collaborations, and discoveries in the next year.

#alvaMolecule #alvaDesc #alvaModel #alvaRunner #alvaBuilder #alvaQSAR #chemsky
December 24, 2025 at 9:28 AM
alvascience.bsky.social
New study by Samanta et al. shows how q-RASAR + QSAR can predict terminal half-life (t½) for 895 drugs doi.org/10.1007/s110... using 2D descriptors from #alvaDesc.

🔗 Learn more about alvaDesc: alvascience.com/alvadesc/

#QSAR #ReadAcross #Pharmacokinetics #DrugDiscovery
From structure to strategy: chemometric modeling for the prediction of terminal half-life of pharmaceuticals and its role in future therapeutics - Molecular Diversity
The terminal half-life ( $$t_{1/2}$$ t 1 / 2 ) is a crucial pharmacokinetic parameter for estimating the dose regimen and duration of action of a drug. Previously, few research papers have been publis...
doi.org
December 24, 2025 at 9:27 AM
alvascience.bsky.social
📢 Webinar announcement by Affinity Science 🇯🇵

Hands-on online Japanese webinar on #alvaBuilder Jan 27, 2026
Discover how to generate new molecules from scratch based on molecular features and structural constraints.

🔗 affinity-science.com/news_2025122...

#DeNovoDesign #MolecularDesign
alvaModel/alvaRunner並びにalvaBuilderオンライン講習会開催のご案内 | 株式会社アフィニティサイエンス
2026年1月に開催するalvaModelオンライン講習会とalvaBuilderオンライン講習会のご案内ニュース
affinity-science.com
December 23, 2025 at 9:11 AM
alvascience.bsky.social
📢 Webinar announcement in Japanese by Affinity Science 🇯🇵

Join the online hands-on webinar on #alvaModel on Jan 20, 2026
Learn how alvaModel automatically builds regression & classification models from molecular features.

🔗 Details:
affinity-science.com/news_2025122...

#QSAR #Cheminformatics
alvaModel/alvaRunner並びにalvaBuilderオンライン講習会開催のご案内 | 株式会社アフィニティサイエンス
2026年1月に開催するalvaModelオンライン講習会とalvaBuilderオンライン講習会のご案内ニュース
affinity-science.com
December 23, 2025 at 9:09 AM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Topographic Electronic Descriptor has been proposed in "Quantum chemical parameters in correlation analysis of gas-liquid..." doi.org/10.1016/S002...

Check #alvaDesc at: alvascience.com/alvadesc/
December 23, 2025 at 9:06 AM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Relative negative charge has been proposed in "Quantum-Chemical Descriptors in QSAR/QSPR Studies". Chemical Reviews, doi.org/10.1021/cr95...

Check #alvaDesc at: alvascience.com/alvadesc/
December 19, 2025 at 12:39 PM
alvascience.bsky.social
🚀 New review highlights how #AI & #ML are transforming chiral chromatography, from retention-time prediction to automated method optimization.

Great to see #alvaDesc and #alvaModel cited among the tools enabling these workflows.

Paper: doi.org/10.1002/chir...
Alvascience: www.alvascience.com
Chiral Chromatography and Artificial Intelligence Integration in Enantiomers Separation
This study presents the future of artificial intelligence and machine learning in chiral chromatography integration.
doi.org
December 18, 2025 at 3:13 PM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Relative positive charge index has been proposed in "Quantum-Chemical Descriptors in QSAR/QSPR Studies" Chemical Reviews. doi.org/10.1021/cr95...

Check #alvaDesc at: alvascience.com/alvadesc/
December 18, 2025 at 3:12 PM
alvascience.bsky.social
New study by Vardar & Türker (2025) uses alvaDesc descriptors to predict chemical adsorption (log Kd) on polyethylene microplastics.

🔗 Paper doi.org/10.1080/1062...
🔗 alvaDesc alvascience.com/alvadesc/

#moleculardescriptors #QSAR #alvaDesc #cheminformatics #machinelearning #chemsky
Assessing the adsorption coefficient of diverse chemicals on polyethylene microplastics through a QSPR approach
Research on chemical adsorption onto microplastics is increasingly important in environmental studies. However, many existing models rely on basic structural properties, LSER descriptors, or 2D des...
doi.org
December 17, 2025 at 2:35 PM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Mean absolute charge index has been proposed in "Quantum-Chemical Descriptors in QSAR/QSPR Studies" Chemical Reviews, 96(3), 1027–1044. doi.org/10.1021/cr95...

Check #alvaDesc at: alvascience.com/alvadesc/
December 17, 2025 at 8:38 AM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Electronic charge index has been proposed in "Amino Acid Side Chain Descriptors for Quantitative Structure-Activity Relationship..." doi.org/10.1021/jm00...

Check #alvaDesc at: alvascience.com/alvadesc/
December 16, 2025 at 4:10 PM
alvascience.bsky.social
🚀 New study highlights DGAT1 as a top target for hyperlipidemia & obesity using a cheminformatics workflow. The team applied 2D descriptors from #alvaDesc.

🔗 doi.org/10.1016/j.ld...
🔗 alvaDesc: alvascience.com/alvadesc

#Cheminformatics #QSAR #DrugDiscovery #MetabolicDiseases #chemsky
December 15, 2025 at 10:17 AM
alvascience.bsky.social
New study shows ML can accurately predict drug solubility in supercritical CO₂ - a key green solvent for pharma.
Supports faster, greener process design.

🔗 Paper: doi.org/10.1038/s415...
🔗 alvaDesc: alvascience.com/alvadesc/

#drugsolubility #machinelearning #cheminformatics #chemsky
Predicting drug solubility in supercritical carbon dioxide green solvent using machine learning models based on thermodynamic properties - Scientific Reports
Scientific Reports - Predicting drug solubility in supercritical carbon dioxide green solvent using machine learning models based on thermodynamic properties
doi.org
December 12, 2025 at 11:36 AM
alvascience.bsky.social
🚀 New video: Model comparison in #alvaModel

See how you can compare and rank your models with alvaModel plots, making it easy to select the best models for your datasets.

🎥 Video: youtube.com/watch?v=UAgD...
🔗 More on alvaModel: alvascience.com/alvamodel/

#QSAR #Cheminformatics #chemsky
alvaModel - Model comparison
YouTube video by Alvascience
youtube.com
December 11, 2025 at 2:08 PM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

3D atom pairs have are based on the euclidean distances of different atom pairs.

Check #alvaDesc at: alvascience.com/alvadesc/
December 11, 2025 at 12:04 PM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

SHannon Entropy Descriptors (SHED) have been proposed in "SHED: Shannon entropy descriptors from topological feature..." via
@JCIM_JCTC
doi.org/10.1021/ci06...

Check #alvaDesc at: alvascience.com/alvadesc/
December 10, 2025 at 12:50 PM
alvascience.bsky.social
🧬 New QSPKR study powered by alvaDesc

Pore & Roy (2025) developed ML models to predict tissue-to-plasma partition coefficients (Kp) across 11 human tissues.

🔗 Paper: doi.org/10.1016/j.ai...
🔗 Learn more about alvaDesc: alvascience.com/alvadesc/

#alvaDesc #QSPKR #ADMET #Drug #chemsky
December 10, 2025 at 8:12 AM
Reposted by Alvascience
pwk2024.bsky.social
#Fsp3: The Descriptor Formerly Known As I_ALI #cheminformatics #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
doi.org/10.1002/qsar...
Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
Two quantitative models for the prediction of aqueous solubility of 1293 organic compounds were generated by a Multilinear Regression (MLR) analysis, and a Backpropagation (BPG) neural network. The m....
doi.org
August 6, 2024 at 7:30 AM
alvascience.bsky.social
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

CATS2D descriptors have been proposed in “Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening.

Check #alvaDesc at: alvascience.com/alvadesc/
December 4, 2025 at 10:59 AM
alvascience.bsky.social
🧪 New paper introduces CLEAN a chemically labeled exposome strategy for nontargeted urinary metabolite profiling.

3,751 molecular descriptors calculated using #alvaDesc.

🔗 Paper: doi.org/10.1021/acs....
🔗 Learn more about alvaDesc: alvascience.com/alvadesc/

#exposome #LCMS #Metabolomics #chemsky
Chemically Labeled Exposome Analysis (CLEAN): A Strategy for Nontargeted Identification of Urinary Metabolites
Urinary exposome analysis faces analytical challenges due to the lack of reference standards for biotransformed products and the wide structural diversity of metabolites. This study developed a chemic...
doi.org
December 4, 2025 at 9:27 AM
alvascience.bsky.social
#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/
December 1, 2025 at 4:45 PM
alvascience.bsky.social
#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/
November 28, 2025 at 3:32 PM
alvascience.bsky.social
🚀 New video! Quick intro to alvaModel 3.0 - our tool for building and validating QSAR/QSPR models with an intuitive workflow and OECD compliance.

▶️ youtube.com/watch?v=5TVc...
More info: alvascience.com/alvamodel/

#QSAR #QSPR #Cheminformatics #alvaModel #chemsky
alvaModel v3.0 - Introduction
YouTube video by Alvascience
youtube.com
November 28, 2025 at 9:44 AM
alvascience.bsky.social
#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/
November 26, 2025 at 2:33 PM