Software Solutions for Cheminformatics and QSAR #QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem https://xitter.cf/t.co/DAPqh9KCqH
Joined February 2019
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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
#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: alvascience.com/alvadesc/
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: doi.org/10.1038/s41467-026-7… via @NatureComms
#cheminformatics
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Centred Broto-Moreau autocorrelation descriptors has been proposed in "Autocorrelation of molecular structures: Application to SAR studies"
Check #alvaDesc at: alvascience.com/alvadesc/
Alvascience retweeted
【Webinar開催のお知らせ📢】
Alvascience社主催！最新版「alvaModel 3.0」のウェビナーが開催されます。
テーマ：From Model Building to Model Understanding
データ準備から回帰・分類モデルの構築、性能評価、外部データセットへの適用まで、V3の強化された新機能を徹底解説します🧪
既存ユーザーのアップグレード検討はもちろん、新たにQSARモデリングツールの導入を検討されている研究者の方にもおすすめです。
👇詳細・ご登録はこちら
events.teams.microsoft.com/e…
※登録後の確認メールが迷惑メールに入る場合がありますのでご注意ください。
#alvaModel #Alvascience #ケモインフォマティクス #QSAR #機械学習
Osoro et al. used alvaQSAR for toxicity and environmental predictions in a mosquito-vector study. Two screened candidates showed larvicidal activity in laboratory assays, a separate endpoint from the QSAR predictions.
doi.org/10.1371/journal.pone…
Join our alvaModel 3.0 webinar: From Model Building to Model Understanding. Explore model comparison, validation and applicability domains.
23 Oct | 15:30–16:15 CEST (UTC+2)
Register: events.teams.microsoft.com/e…
#QSAR #alvaModel
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Broto-Moreau autocorrelation descriptors has been proposed in Moreau & Broto, (1980). Autocorrelation of molecular structures: Application to SAR studies.
Check #alvaDesc at: alvascience.com/alvadesc/
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.
doi.org/10.1038/s41467-026-7…
A Pharmaceuticals study used alvaDesc descriptors to classify T. cruzi activity, then tested eight related compounds.
The sole predicted active met the study's activity cutoff experimentally.
Read the paper: doi.org/10.3390/ph19091473 via @Pharmaceut_MDPI
#alvaDesc #QSAR
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Estrada-like index has been described in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Hosoya-like index has been described in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
A Pharmaceuticals study used alvaDesc descriptors to classify T. cruzi activity, then tested eight related compounds. The sole predicted active met the study's activity cutoff experimentally.
Read the paper: doi.org/10.3390/ph19091473
#alvaDesc #QSAR
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Graph energy has been described in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
Chemical data, a modelling question or a workflow to improve?
Alvascience offers cheminformatics consulting, QSAR modelling and custom scientific software development.
Tell us about your project: alvascience.com/services/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Hyper-Wiener-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Balaban-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
A Heliyon study used alvaBuilder to generate 50 candidate structures while retaining a selected substructure. The work is computational; experimental validation remains necessary.
Paper: doi.org/10.1016/j.heliyon.20…
alvaBuilder: alvascience.com/alvabuilder/
#alvaBuilder
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Randic-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
Molecular descriptors remain competitive in the Mol-JEPA preprint.
On public competition splits, TabICLv2 + alvaDesc achieved higher MAE and Wilcoxon win rates than Mol-JEPA, while Mol-JEPA led on R².
Congratulations to Rottach and co-authors!
arxiv.org/abs/2608.22642v4
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Harary-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of..." doi.org/10.1002/978352764512…
Check #alvaDesc at: alvascience.com/alvadesc/
