Alvascience

🚀 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

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Wiener Index has been proposed in Wiener, H. (1947). Structural Determination of Paraffin Boiling Points. via @J_A_C_S doi.org/10.1021/ja0119… Check #alvaDesc at: alvascience.com/alvadesc/

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/10.10… alvaDesc: alvascience.com/alvadesc/ #QSPR #QSAR

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Distance/detour ring indices have been described in Randić, M. (1997). On Characterization of Cyclic Structures. via @JCIM_JCTC doi.org/10.1021/ci9702… Check #alvaDesc at: alvascience.com/alvadesc/

🔗 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.food… #alvaDesc #QSPR

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips The aromatic ratio is computed as the ratio of the number of aromatic atoms and the number of non-hydrogen atoms of the molecule. Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips The aromatic ratio is computed as the ratio of the number of aromatic bonds and the number of non-hydrogen bonds of the molecule. Check #alvaDesc at: alvascience.com/alvadesc/

You can also create custom standardizers tailored to your workflow. 🔗 alvascience.com/alvamolecule/ #Cheminformatics #DataCuration #QSAR

🎥 Video Highlight: Standardizing Molecular Datasets with alvaMolecule alvaMolecule provides 16 predefined standardizers to correct molecular representations, remove unwanted features, and normalize structures. ▶️ youtube.com/watch?v=Zy03fI… #Cheminformatics #DataCuration #QSAR

📢 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/s11224… 🔗 alvaDesc: alvascience.com/alvadesc/ #QSPR #MachineLearning

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips The normalised number of ring systems is computed as the ratio of the number of ring systems to the cyclomatic number of the molecule. Check #alvaDesc at: alvascience.com/alvadesc/

New in @Cheme1972 (Das et al., 2026): a PLS-based q-RASAR model predicts acute oral LD50 for 614 chemicals using 2D descriptors from alvaDesc + read-across similarity. 🔗 Paper doi.org/10.1016/j.chem… 🔗 alvaDesc alvascience.com/alvadesc/ #QSAR #Toxicology #Cheminformatics

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Number of ring systems has been described in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin.2… Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Ring Complexity Index has been proposed in "An Algorithm for the Perception of Synthetically Important Rings" doi.org/10.1021/ci6001… Check #alvaDesc at: alvascience.com/alvadesc/

A strong example of alvaDesc + interpretable ML accelerating inhibitor discovery. 🔗 alvascience.com/alvadesc/ #Alvascience #alvaDesc #MachineLearning #Corrosion #QSAR

🔬 ML screening of pyrimidine–pyrazole corrosion inhibitors (Fatriansyah et al., 2025). Using 5,000+ alvaDesc descriptors, XGBoost (150 selected features) achieved R² = 96.5% for EHOMO prediction, closely matching DFT (R² = 95.7%). 📄 doi.org/10.1109/ISRITI… #compchem

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Molecular Cyclized Degree has been proposed in "Implementing the Fisher’s Discriminant Ratio in a k -Means Clustering Algorithm..." doi.org/10.1021/ci0302… Check #alvaDesc at: alvascience.com/alvadesc/

🔥 ML-guided design of flame-retardant polyurethane foams (Sun et al., 2026). Using 800 #moleculardescriptors from #alvaDesc + formulation data, an #XGBoost model predicted LOI with R² = 0.84. 📖 Paper doi.org/10.1016/j.poly… 🔗 alvaDesc: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips The cyclomatic number is the minimum number of edges to be removed from a graph in order to remove all its cycles and gives the cardinality of the SSSR. Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds. Check #alvaDesc at: alvascience.com/alvadesc/