AlvaQSAR: A Web-Based Platform for Molecular Prediction of Environmental and Toxicological Endpoints Aligned with OECD Principles
- 1Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy
Abstract
AlvaQSAR is a web platform for quantitative structure-activity/property relationship (QSAR/QSPR) prediction designed to support rapid molecular screening together with the transparency needed for scientific and regulatory use. The platform combines browser-based molecular input, endpoint selection, prediction, applicability-domain evaluation, and downloadable reporting within a compact workflow, while relying on the Alvascience software ecosystem for molecular standardization, descriptor calculation, and model execution. In version 1.2, the platform provides access to nine models covering environmental fate, bioaccumulation, aquatic toxicity, and human toxicity endpoints, and complements predictions with supporting information such as molecular properties, model documentation, prediction report, and QSAR Model Reporting Format (QMRF) files to address key OECD-oriented expectations on defined endpoints, unambiguous algorithms, validation, and applicability-domain assessment. It aims to facilitate practical use of QSAR models for early screening, communication, and regulatory assessment.
Related
- Dynamic Protein Adduct Formation by Methylmercury: Molecular Targets, Ligand Exchange, and Toxicological Consequences
- Near-atomistic simulations reveal the molecular principles that control chromatin structure and phase separation
- Chemical foundation models reveal molecular principles underlying glycobiology
- HSF/HSP Networks and Environmental Memory: From Molecular Persistence to a Recovery-Associated State
- Machine Learning for Toxicity Prediction in Low-Sample Molecular Classes
BibTeX
@article{mauri2026alvaqsar,
title = {{AlvaQSAR: A Web-Based Platform for Molecular Prediction of Environmental and Toxicological Endpoints Aligned with OECD Principles}},
author = {Andrea Mauri and Matteo Bertola},
journal = {International Journal of Molecular Sciences},
year = {2026},
month = oct,
doi = {10.3390/ijms27219787},
url = {https://www.mdpi.com/1422-0067/27/21/9787},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - AlvaQSAR: A Web-Based Platform for Molecular Prediction of Environmental and Toxicological Endpoints Aligned with OECD Principles
AU - Andrea Mauri
AU - Matteo Bertola
PY - 2026
DA - 2026/10/31
JO - International Journal of Molecular Sciences
DO - 10.3390/ijms27219787
UR - https://www.mdpi.com/1422-0067/27/21/9787
AB - AlvaQSAR is a web platform for quantitative structure-activity/property relationship (QSAR/QSPR) prediction designed to support rapid molecular screening together with the transparency needed for scientific and regulatory use. The platform combines browser-based molecular input, endpoint selection, prediction, applicability-domain evaluation, and downloadable reporting within a compact workflow, while relying on the Alvascience software ecosystem for molecular standardization, descriptor calculation, and model execution. In version 1.2, the platform provides access to nine models covering environmental fate, bioaccumulation, aquatic toxicity, and human toxicity endpoints, and complements predictions with supporting information such as molecular properties, model documentation, prediction report, and QSAR Model Reporting Format (QMRF) files to address key OECD-oriented expectations on defined endpoints, unambiguous algorithms, validation, and applicability-domain assessment. It aims to facilitate practical use of QSAR models for early screening, communication, and regulatory assessment.
SN - 1422-0067
ER -