Future update (v4.3) of iSafeRat® Desktop

Later this summer, KREATiS is going to release an update (v4.3) of our software iSafeRat® Desktop, with the following changes:

- Better definition of chemical aromaticity within the software, enabling the software to correctly read and interpret all sorts of aromatic compounds, especially PAHs,
- Addition of a second, machine-learning-based model to predict log KOW, which will work complementarily with the existing expert-based system, to achieve a wider applicability domain and an enhanced accuracy,
- Updates of all ecotoxicity QSAR models with wider applicability domain improved statistics, and the addition of new chronic aquatic QSARs for specific MechoA,
- Update and addition of a new feature for iSafeRat® CLASS model to predict skin sensitisation. This model will now be able to show, for each prediction, nearest neighbours, i.e. closest analogues, from the training set of CLASS, with their experimental and predicted sensitisation, thus giving more elements to judge the reliability of the prediction.

For reminder, what is iSafeRat® ?
iSafeRat® (in silico Algorithms For Environmental Risk And Toxicity) is a registered trade mark and the name given to the toolbox of High Accuracy QSAR (HA-QSAR) modules produced by KREATiS.

Initially designed to meet the REACH requirements to fulfil endpoints of regulatory dossiers, iSafeRat® aims to be the most reliable and accurate in silico approach to replace all kinds of experimental studies related to human health and the environment.

For more info : https://lnkd.in/e5WswDQp