build_qsar_models

This function builds QSAR (Quantitative Structure-Activity Relationship) models
using multiple algorithms such as Multiple Linear Regression (MLR), Partial Least Squares (PLS),
and Random Forest with k-fold cross-validation.

Quantitative Structure-Activity Relationship (QSAR) modeling is a valuable tool in computational chemistry and drug design, where it aims to predict the activity or property of chemical compounds based on their molecular structure. In this vignette, we present the 'rQSAR' package, which provides functions for variable selection and QSAR modeling using Multiple Linear Regression (MLR), Partial Least Squares (PLS), and Random Forest algorithms.

Oche Ambrose George

rQSAR

QSAR Modeling with Multiple Algorithms: MLR, PLS, and Random
Forest

build_qsar_models function

<dl><dt>data_file</dt>
<dd>The file path of the dataset.</dd>
<dt>k</dt>
<dd>The number of folds for cross-validation (default is 5).</dd></dl>

Arguments

Build QSAR models with k-fold cross-validation — build_qsar_models

<dl>

<dt>data_file</dt>
<dd>The file path of the dataset.</dd>


<dt>k</dt>
<dd>The number of folds for cross-validation (default is 5).</dd>

</dl>

build_qsar_models: Build QSAR models with k-fold cross-validation

Description

Usage

Value

Arguments