Model studies

QSAR and QSPR models

Quantitative Structure Activity/Property Relationship (QSAR/QSPR) models can be used to predict the biological, physicochemical and environmental properties of chemicals.
We present a few models that were prepared using (alvaDesc) and (alvaModel). These models can be applied to your molecules by using (alvaRunner).
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Tutorial: models for aqueous solubility (LogS)

This tutorial describes how to build a QSPR model using Alvascience tools. The selected endpoint is the aqueous solubility (LogS). The scope of this tutorial is to describe, step-by-step, the development of QSAR/QSPR regression models, from data curation to the use of models with a new set of molecules.

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Prediction of the fish Biomagnification Factor (BMF) of chemicals

This project includes the models presented in the paper “F. Grisoni, V.Consonni, M.Vighi (2018). Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish, Integrated Environmental Assessment and Management“. The authors presented QSAR regression models to predict the laboratory-based fish Biomagnification Factor (BMF) of chemicals.

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Prediction of acute toxicity towards the fathead minnow (Pimephales promelas)

This project includes the models presented in the paper “M. Cassotti, D. Ballabio, R. Todeschini, V. Consonni (2015). A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas)“. The authors presented a study on the prediction of the acute toxicity of chemicals to fish. In particular, they presented QSAR models to predict the LC50 96 hours for the fathead minnow (Pimephales promelas).

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Prediction of acute toxicity towards the Daphnia magna

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Prediction of mutagenicity of nitro and amino aromatic compounds against Salmonella typhimurium species

This project includes the models presented in the paper “G.K. Jillella, K. Khan, K. Roy (2020). Application of QSARs in identification of mutagenicity mechanisms of nitro and amino aromatic compounds against Salmonella typhimurium species“. The authors presented QSAR models to predict mutagenicity mechanisms of nitro and amino aromatic compounds against Salmonella typhimurium species.

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