Welcome to the Workshop on how to use (pre-existing) QSAR models for making predictions on molecular initiating event (MIE) activation! This markdown provides materials to help you explore the options that our tool offers and how to interpret the results.
The QSPRpred web page serves as an interface for users to interact with QSAR models that have been developed for various MIEs. These models predict the activity of chemicals, based on learned patterns. This workshop is designed to help you predict the effect of specific chemicals.
During the exercises you will make use of this web application: qsprpred.cloud.vhp4safety.nl
(optional) The end of this markdown also includes an example of how this type of models is trained.
This section focuses on how to select inputs, namely;
This section walks through the result interpretation and covers the following aspects;
In this section you will see the basic steps needed to train a QSAR model using the open-source package QSPRpred. It requires basic understanding of python and an environment in which jupyter and qsprpred are installed.