| Title: | Computes and Visualize Lipinski's Parameters |
| Version: | 1.0.1 |
| Description: | This computes Lipinski Rule of Five parameters and offers visualization for drug discovery. It analyzes molecular properties like molecular weight, hydrogen bond donors, acceptors, and ALogP, providing histograms and pass/fail status plots for efficient compound evaluation, aiding in drug development. |
| License: | MIT + file LICENSE |
| Encoding: | UTF-8 |
| RoxygenNote: | 7.2.3 |
| Depends: | R (≥ 3.6.0), cowplot, rcdk (≥ 3.8.1), ggplot2 |
| Imports: | itertools (≥ 0.1-3), utils, knitr |
| VignetteBuilder: | knitr |
| NeedsCompilation: | no |
| Packaged: | 2024-03-09 17:39:34 UTC; Oche |
| Author: | Oche Ambrose George
 [aut, cre] |
| Maintainer: | Oche Ambrose George <ocheab1@gmail.com> |
| Repository: | CRAN |
| Date/Publication: | 2024-03-11 15:20:05 UTC |
| Suggests: | rmarkdown |
Assess drug-likeness
Description
This function assesses the drug-likeness of molecules based on calculated molecular properties.
Usage
assess_drug_likeness(properties_df)
Arguments
properties_df |
Data frame with molecular properties. |
Value
Data frame with an additional column indicating whether each molecule is drug-like or not.
Compute molecular properties
Description
This function computes molecular properties based on input molecules.
Usage
compute_properties(mols)
Arguments
mols |
Molecules data. |
Value
Data frame with calculated properties including Molecular Weight (MW), number of Hydrogen Bond Donors (nHBDon), number of Hydrogen Bond Acceptors (nHBAcc), Topological Polar Surface Area (TPSA), and ALogP.
Create Lipinski plots
Description
This function creates plots illustrating the distribution of molecular properties and the pass/fail status of Lipinski's Rule of Five.
Usage
create_lipinski_plots(properties_df)
Arguments
properties_df |
Data frame with molecular properties and pass/fail status. |
Value
A grid of plots showing distributions and pass/fail status.
Molecules read into R in sdf format
Description
This object contains molecules read into R using the 'load.molecules' function
Predict oral bioavailability
Description
This function predicts the oral bioavailability of molecules based on calculated molecular properties.
Usage
predict_oral_bioavailability(properties_df)
Arguments
properties_df |
Data frame with molecular properties. |
Value
Data frame with an additional column indicating whether each molecule has high or low oral bioavailability.
Test Lipinski's Rule of Five
Description
This function tests Lipinski's Rule of Five based on calculated molecular properties.
Usage
test_lipinski_rule(properties_df)
Arguments
properties_df |
Data frame with molecular properties. |
Value
A vector indicating whether each molecule passes or fails Lipinski's Rule of Five.