Alvascience

Software Solutions for Cheminformatics and QSAR
#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem

[Alvascience @alvascience]

alvaQSAR 1.2 is here — a FREE web-based QSAR platform for rapid in silico prediction of environmental and toxicological endpoints.

✔ 9 OECD-aligned models
✔ Applicability Domain & QMRF
✔ Prediction reports & charts
✔ Designed to support alternatives to animal testing

[Alvascience @alvascience]

Inside alvaQSAR #4: What is behind your prediction?

Each model has a QMRF covering the endpoint, data sources, descriptors, algorithm, validation and applicability domain.

https://t.co/4oM3WuZmey

#alvaQSAR #QSAR #Cheminformatics #ComputationalToxicology #alvatips

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

3D Petitjean shape index has been proposed in "Applications of the Radius-Diameter Diagram to the Classification of..." via @JCIM_JCTC https://t.co/Rj8zSrk3fa

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

🐝 Three alvaDesc descriptors feature in a six-descriptor model of pesticide mixture toxicity to honey bees. The study also tests predictions when one or both constituents are absent from training.

Paper: https://t.co/am0nXwhb4F
alvaDesc: https://t.co/XvCDHIBg2o

#alvaDesc #QSAR

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Molecular spherosity has been proposed in "Reduced Dimensional Representations of Molecular Structure" via @JCIM_JCTC https://t.co/HlYtocUspn

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Maximum intramolecular also known as molecular diameter or geometrical eccentricity can be used in conformation evaluation.

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

Our alvaQSAR paper is now published in @IJMS_MDPI: nine environmental and toxicological models, with applicability-domain assessment, model documentation and downloadable reports.

Read it: https://t.co/03NSxMWsEF

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Span R has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry https://t.co/4V6YQ0ABam

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

Yurchenko et al. used alvaMolecule in a scaffold-analysis workflow for 461 marine fungal metabolites.
The study links structural diversity analysis with computational screening and experimental follow-up.

Paper: https://t.co/gywge3OuEi
alvaMolecule: https://t.co/6Ui7ZTGDI4

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Radius of gyration has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry https://t.co/4V6YQ0ABam

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Gravitational index G2 has been proposed in "Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298..." https://t.co/pJ1eVgrD49

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

🎥 Missed our alvaModel webinar?

Watch the recording to explore QSAR/QSPR model development, validation and comparison through a graphical interface.

▶️ https://t.co/WqthOk8qaE

#alvaModel #QSAR #Cheminformatics

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Gravitational index G1 has been proposed in "Correlation of Boiling Points with Molecular Structure. 1. A Training Set of..." https://t.co/pJ1eVgrD49

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

Explore alvaDesc with a free online hands-on workshop hosted by @AffinityScience on November 26.

An opportunity to get started with molecular descriptors for QSAR and materials informatics.

Details and registration in the original post 👇

#alvaDesc #Cheminformatics

[株式会社アフィニティサイエンス @AffinityScience]

【ケモインフォマティクス／MI担当者必見】
約6,000種もの記述子＆フィンガープリントを爆速算出する alvaDesc 💻⚡
マルチスレッド処理とPython/KNIME連携で、あなたのQSAR/MI解析ワークフローを劇的に進化させます！

💡 無料で学べるハンズオン講習会（11/26開催）で、圧倒的な計算スピードと解析能力を体感してください！
💡「使ってみたい」「導入直後で使い倒したい」研究者必見のハンズオン形式でお届け！

#分子記述子 #alvaDesc #創薬 #データサイエンス #計算化学 #無料セミナー #ケモインフォマティクス #QSAR #ハンズオン #マテリアルズインフォマティクス

[Alvascience @alvascience]

Duong et al. combined #alvaDesc descriptors with DFT-derived information to model TD-DFT optical properties of aminated graphene quantum dots. A focused QSPR application in materials research, published in MRS Advances.

Paper: https://t.co/UR2qlEfZ1a

#QSPR #cheminformatics

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

P_VSA-like descriptors have been proposed in Labute, P. (2000). "A widely applicable set of descriptors" https://t.co/rY7ZrnRijV

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

📅 Tomorrow: our alvaModel webinar

Join us for a practical look at building, validating and comparing QSAR/QSPR models with alvaModel.

Friday, October 23, 2026
15:30–16:15 CEST (UTC+02:00)

Register for the webinar: https://t.co/Cjuq2z0NuP

#alvaModel #QSAR #Cheminformatics

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Geary autocorrelation descriptors has been proposed in Geary, R. C. (1954). The contiguity ratio and statistical mapping. Incorporated Statistician

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

Five alvaDesc descriptors feature in a ten-feature Random Forest model for blood–brain barrier permeability classification.

Sciaraffa et al. explore the balance between predictive performance and model complexity via @jcheminf

Read the paper at: https://t.co/z4kYLLNcjQ

[Alvascience @alvascience]

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips

Moran autocorrelation descriptors has been proposed in Moran, P. (1950). Notes on continuous stochastic phenomena. Biometrika, 37, 17–23

Check #alvaDesc at: https://t.co/XvCDHIBg2o

[Alvascience @alvascience]

alvaDesc in multimodal learning: a new Nature Communications study evaluated it as an alternative descriptor input in Chemical Dice Integrator, retraining the framework across 10 classification datasets.

Paper: https://t.co/DXq5pj5jbO via @NatureComms

#cheminformatics