Quantitative Structure Activity/Property Relationship (QSAR/QSPR) regression 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.
The QSAR/QSPR regression models:
- Prediction of the fish Biomagnification Factor (BMF) of chemicals
- Prediction of acute toxicity towards the fathead minnow (Pimephales promelas)
- Prediction of acute toxicity towards the Daphnia magna
- Prediction of mutagenicity of nitro and amino aromatic compounds against Salmonella typhimurium species
- Tutorial: models for aqueous solubility (LogS)