Latest posts tagged with #QSPR on Bluesky
New paper: Chandra, Banerjee & Roy (2026) used #alvaDesc descriptors to build ML/QSPR models for predicting log CMC of PFASs and surfactants, identifying key structural drivers and property cliffs.
Paper: pubs.acs.org/doi/full/10....
alvaDesc: alvascience.com/alvadesc/
#QSPR #QSAR #chemsky
🔗 Explore alvaDesc and see how it can support your cheminformatics and QSAR workflows: alvascience.com/alvadesc/
#Cheminformatics #QSPR #RASPR #Antioxidants #FoodChemistry #Nutraceuticals #alvaDesc #Alvascience
New in Food Chemistry (Kumar et al., 2026): a similarity-augmented q-RASPR model predicts antioxidant activity from DPPH data (1911 molecules) and screens ~70,000 food compounds from FooDB using 2D descriptors from alvaDesc.
📄 Paper: doi.org/10.1016/j.fo...
#alvaDesc #QSPR
📢 New Publication | Stacked Ensemble QSPR Models for Physicochemical Properties
Using a large and diverse dataset of 14,207 chemicals and descriptors calculated with #alvaDesc.
🔗 Paper: doi.org/10.1007/s112...
🔗 alvaDesc: alvascience.com/alvadesc/
#QSPR #MachineLearning #chemsky
New study using #alvaDesc & #alvaModel to predict polyurethane melting temperature (Tm) via #QSPR
5,600+ descriptors tested; PLS delivered the best performance, supporting fast, cost-effective polymer design.
📖 doi.org/10.1007/s424...
🔗 alvascience.com/alvadesc/
#Polymers #cheminformatics #chemsky
📘 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
📊 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
🚀 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
🔗 Read the paper: doi.org/10.1115/1.40...
🔗 Learn more about alvaDesc: alvascience.com/alvadesc/%EF...
#alvaDesc #Cheminformatics #MachineLearning #FuelResearch #Terpenes #Sustainability #QSPR #ANN #RenewableEnergy
🎥 Introduction video: youtu.be/5TVcpxTdQAY
🔗 More info at: alvascience.com/alvamodel
#QSAR #Cheminformatics #DrugDiscovery #alvaModel #AI4Science #QSPR #MachineLearning
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
This study introduces Zagreb upsilon indices based on the #upsilon degree, showing that the second Zagreb upsilon index outperforms existing topological indices in predicting π-electron energy of #benzenes (r > 0.93). #QSPR
#OpenAccess in Open Chemistry:
📄 Polymers: Ascencio-Medina et al. (2024) built #QSPR models to predict polymer dielectric constants.
🔑 1,273 descriptors from #alvaDesc, reduced via GA → GBR models outperformed linear methods (R² ~0.94 train, ~0.82 test)
📄 doi.org/10.3390/poly...
🔗 alvascience.com/alvaDesc/
#chemsky
Interested in QSAR/QSPR modeling?
Check out this short video introducing alvaModel, a tool for building and validating predictive models in cheminformatics.
🎥 www.youtube.com/watch?v=U0J2...
🔗 www.alvascience.com/alvamodel/
#QSAR #QSPR #Cheminformatics #alvaModel #MachineLearning #chemsky
📄 Zhu et al. (2025) developed 26 QSPR models to predict adsorption (log K) of organic contaminants using ML and alvaDesc descriptors.
🔗 Paper: doi.org/10.1016/j.ma...
🔗 More on alvaDesc: alvascience.com/alvadesc/
#QSPR #ML #Cheminformatics #moleculardescriptors #chemsky
New QSPR study by Ascencio-Medina et al. explores dielectric constant prediction in polymers using ML and alvaDesc molecular descriptors.
🔗 doi.org/10.3390/poly...
More on alvaDesc: alvascience.com/alvadesc/
#moleculardescriptor #QSPR #Polymers #ML #alvaDesc #Cheminformatics #chemsky
Hosni et al. used alvaDesc to develop ML models predicting Yield Sooting Index (YSI) of hydrocarbons, with uncertainty estimation. A QSPR approach applied to combustion chemistry. doi.org/10.1021/acso...
More on alvaDesc: alvascience.com/alvadesc/
#QSPR #Combustion #SootingIndex #chemsky
🚀 All Alvascience tools are fully optimized for Apple Silicon (M1/M2/M3)!
Enjoy faster performance on macOS for molecular descriptors, QSAR/QSPR modeling, and more.
🔗 alvascience.com/alvascience-...
#cheminformatics #AppleSilicon #QSAR #QSPR #alvaDesc #Alvascience #chemsky
Learn how to import external variables and define your target in alvaModel for QSAR/QSPR modeling.
📽️ youtube.com/watch?v=Nb-8...
📘 More on alvaModel: alvascience.com/alvamodel/
#QSAR #QSPR #Cheminformatics #alvaModel #alvascience #chemsky #machinelearning
🎥 New video: Learn how to select molecular descriptors in alvaDesc – blocks, sub-blocks, filters, and custom sets for your QSAR/QSPR models.
📺 youtu.be/cTc99jg0RM4
🔗 alvascience.com/alvadesc
#alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #Alvascience #QSPR #chemsky
📺 Watch the video: youtube.com/watch?v=UJoJ...
📖 Learn more about alvaModel: alvascience.com/alvamodel/
📂 Explore example projects: alvascience.com/model-studies/
#alvaModel #alvaRunner #QSAR #QSPR #PredictiveModeling #ModelDeployment #Cheminformatics #Alvascience
A new study presents ChemTastesPredictor, an ML model for taste classification using alvaMolecule & alvaDesc for structure curation and descriptor generation.
📖 Read more: doi.org/10.1016/j.ch...
🔗 Learn more: www.alvascience.com
#QSAR #QSPR #MachineLearning
🎥 Missed our QSAR/QSPR Webinar?
Watch the full Alvascience workflow in action - from data curation to model deployment using alvaMolecule, alvaDesc, alvaModel & alvaRunner.
📺 www.youtube.com/watch?v=zHA9...
#QSAR #QSPR #Cheminformatics #Alvascience #Webinar #alvaModel #alvaDesc #alvaMolecule
📦 alvaRunner allows you to:
✔️ Apply models without retraining
✔️ Ensure reproducibility and consistency
✔️ Share models across teams
📺 Watch the video: youtube.com/watch?v=UJoJ...
📖 More on alvaModel: alvascience.com/alvamodel/
📂 Explore example projects: alvascience.com/model-studies/
#QSAR #QSPR
🎥 Watch our QSAR/QSPR Webinar
Explore the full QSAR workflow with Alvascience tools!
📊 Classification & regression models
✅ Multiple algorithms, cross-validation
📍 Applicability domain & model interpretation
📺 youtube.com/watch?v=zHA9...
#QSAR #QSPR #Cheminformatics #Webinar #chemsky
A new study by Rojas et al. (2025) presents ChemTastesPredictor, an ML model for taste classification using alvaMolecule & alvaDesc for structure curation and descriptor generation.
📖 Read more: doi.org/10.1016/j.ch...
🔗 Learn more: www.alvascience.com
#QSAR #QSPR #MachineLearning #Cheminformatics
The Solubility Challenge (2008, Llinàs et al.) solution by my RhNet2 model.
Preprint: doi.org/10.26434/che...
Trained models: github.com/Shorku/Solub...
#MachineLearning #GraphNeuralNetworks #DeepLearning #ComputationalChemistry #Solubility #QSPR #DrugDesign #QuantumChemistry
AlvaDesc has been used in "Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling" doi.org/10.1016/j.en...
Check alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #cheminformatics #pfas #qspr
🎥 QSAR/QSPR Modeling Webinar
Learn the key steps in QSAR/QSPR modeling, from data curation model deployment using alvaDesc, alvaModel, and alvaRunner.
📺 Watch now: www.youtube.com/watch?v=zHA9...
#QSAR #QSPR #Cheminformatics #MachineLearning #alvaDesc #alvaModel #alvaRunner
AlvaDesc has been used in "Machine-Learning-Based Prediction of Plant Cuticle–Air Partition Coefficients for Organic Pollutants: Revealing Mechanisms from a Molecular Structure Perspective"
doi.org/10.3390/mole...
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #moleculardescriptors #qspr
