Alvascience

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

The normalised number of ring systems is computed as the ratio of the number of ring systems to the cyclomatic number of the molecule.

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New in Chemosphere (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.ch...
🔗 alvaDesc alvascience.com/alvadesc/

#QSAR #Toxicology #Cheminformatics #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Number of ring systems has been described in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...

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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Ring Complexity Index has been proposed in "An Algorithm for the Perception of Synthetically Important Rings" doi.org/10.1021/ci60...

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A strong example of alvaDesc + interpretable ML accelerating inhibitor discovery.

🔗 alvascience.com/alvadesc/

#Alvascience #alvaDesc #MachineLearning #Corrosion #QSAR #moleculardescriptors #cheminformatics #machinelearning

Machine Learning-Assisted Screening of Pyrimidine-Pyrazole Derivatives as Steel Corrosion Inhibitors in Hydrochloric Solution Industrial corrosion poses significant economic and safety risks. This study evaluates the performance of pyrimidine-pyrazole derivatives as corrosion inhibitors for steel in hydrochloric acid. Variou...

🔬 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/ISRI...

#compchem #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Molecular Cyclized Degree has been proposed in "Implementing the Fisher’s Discriminant Ratio in a k -Means Clustering Algorithm..." doi.org/10.1021/ci03...

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🔥 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.po...
🔗 alvaDesc: alvascience.com/alvadesc/

#cheminformatics #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

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.

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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds.

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🔬 New study (Mizuno et al., 2026) combining alvaDesc molecular descriptors with mechanism-based in vitro assays to improve read-across prediction of rat thyroid carcinogenicity.

📖 Paper: doi.org/10.1016/j.fc...
🔗 alvaDesc: alvascience.com/alvadesc/

#alvaDesc #ReadAcross #QSAR #NAMs #chemsky

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

The total charge, also know as Electronic Charge Index (ECI) has been described in "Amino Acid Side Chain Descriptors for..." doi.org/10.1021/jm00...

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High-risk pollutants such as TCDD and Chlorpyrifos were consistently identified.

A strong example of descriptor-based, interpretable QSAR supporting ecological risk assessment.

📖 Paper: doi.org/10.1016/j.en...
🔗 alvaDesc: alvascience.com/alvadesc/

#Alvascience #alvaDesc #QSAR

Five key shared descriptors (P_VSA_LogP_5, R8s, ATS4m, Eta_betaS_A, BLTA96) captured hydrophobicity, topology, symmetry, and baseline toxicity, improving cross-species generalization under data-limited conditions.

#toxicity #Ecotoxicology #insilico #machinelearning #cheminformatics #QSAR

🌍 New publication using alvaDesc in Environment International (2026)

Wang et al. developed interpretable multi-species QSAR models to predict aquatic toxicity across five native species, using 5,305 molecular descriptors calculated with alvaDesc.

#alvaDesc #moleculardescriptors #paper

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Fsp3 is a complexity index, also known as aliphatic indicator (i_ali) has been proposed in doi.org/10.1002/qsar... and doi.org/10.1021/jm90...

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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Graph density represents the ratio between the number of bonds and the number of all possible bonds in a graph.

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Molecular Descriptors-Based Analysis for Computation of Polyurethane Melting Temperature - Multiscale Science and Engineering Multiscale Science and Engineering - Polyurethane (PU) is a highly popular polymer used in several industrial spheres, the thermal and mechanical functioning of which is determined most important...

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

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Rotatable Bond Fraction is calculated as the ratio between the number of rotatable bonds and the total number of bonds of a molecule.

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Using alvaDesc, the authors calculated thousands of 2D descriptors for PCA, drug-likeness analysis, and SAR interpretation, supporting docking and pharmacophore studies targeting PI3Kα.

🔗 alvascience.com/alvadesc/

#alvaDesc #Cheminformatics #DrugDiscovery #QSAR #chemsky

🧪 New publication featuring alvaDesc

Meknas et al. (Molecules, 2026) report new quinolone derivatives with selective anticancer activity against HCT-116 cells.
🔗 doi.org/10.3390/mole...

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Coulomb matrix has been proposed by
@profvlilienfeld.bsky.social et al. in "Fast and accurate modeling of molecular..." doi.org/10.1103/Phys... via @physrevlett.bsky.social

Check #alvaDesc at: alvascience.com/alvadesc/

alvaDesc - Alvascience alvaDesc Calculate, Explore, and Export Molecular Descriptors and Fingerprints AlvaDesc is a powerful, user-friendly software for generating high-quality molecular

In a few minutes, see how to:
✔ Load molecules
✔ Generate 3D coordinates
✔ Calculate descriptors & fingerprints
✔ Analyze and export results

🔗 Learn more:
www.alvascience.com/alvadesc/

#Alvascience #alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #chemsky

alvaDesc v3.0 introduction YouTube video by Alvascience

🎥 alvaDesc 3.0 – Introduction Video

A quick overview of alvaDesc, our tool for calculating molecular descriptors, fingerprints (e.g., MACCS166), and user-defined structural patterns.

▶️ Watch here:
www.youtube.com/watch?v=zm-9...

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Barysz matrix has been proposed in "QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs" doi.org/10.1021/ci00... @pubs.acs.org

Check #alvaDesc at: alvascience.com/alvadesc/

alvaDesc - Alvascience alvaDesc Calculate, Explore, and Export Molecular Descriptors and Fingerprints AlvaDesc is a powerful, user-friendly software for generating high-quality molecular

Key points: sweetness ↔ polarity/H-bonding, bitterness ↔ hydrophobicity & size, with SHAP + UMAP + applicability domain to support interpretability and reliability. alvaDesc was used to compute 0D–2D molecular descriptors.

#alvaDesc: alvascience.com/alvadesc/

#machinelearning #cheminformatics

📘 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

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Burden matrix has been proposed in Burden, F. R. (1989). Molecular identification number for substructure searches. via
@pubs.acs.org
doi.org/10.1021/ci00...

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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky

Atomic charge weighted negative surface area has been proposed in "Development and Use of Charged Partial..." doi.org/10.1021/ac00... via @elsevierconnect.bsky.social

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🧮 Molecular descriptors (>5,400) were computed with alvaDesc, enabling atomic-, fragment-, and surface-level insights (incl. SASA mapping) and supporting OECD-aligned modeling.

🔗 More info on alvaDesc at: alvascience.com/alvadesc/

#moleculardescriptors #machinelearning