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Modeling

This category contains 8 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

DeepAutoQSAR Build

Build a new QSAR model using deepchem methods.

DeepAutoQSAR Predict

Load an exiting QSAR model to make predictions using deepchem methods.

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