Modeling

This category contains 6 nodes.

AutoQSAR Build Model 

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds.

AutoQSAR Predict 

Choose structures to make predictions for and the model to apply.

Bayes Classification Model Building 

Build a Bayes model from binary or continuous training data to predict the probability of a molecule at each activity level.

Bayes Classification Prediction 

Test a previously built Bayes model

PLS Model Building 

Build a multiple linear regression model based on variables derived from a PLS (Partial Least-Squares) analysis of a selection of properties for a […]

PLS Prediction 

Test a previously built PLS (Partial Least-Squares) regression model