| Title: | Computes and Visualize Lipinski's Parameters |
|---|---|
| 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. |
| Authors: | Oche Ambrose George [aut, cre]
|
| Maintainer: | Oche Ambrose George <[email protected]> |
| License: | MIT + file LICENSE |
| Version: | 1.0.1 |
| Built: | 2024-11-07 06:18:14 UTC |
| Source: | CRAN |
This function assesses the drug-likeness of molecules based on calculated molecular properties.
assess_drug_likeness(properties_df)assess_drug_likeness(properties_df)
properties_df |
Data frame with molecular properties. |
Data frame with an additional column indicating whether each molecule is drug-like or not.
This function computes molecular properties based on input molecules.
compute_properties(mols)compute_properties(mols)
mols |
Molecules data. |
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.
This function creates plots illustrating the distribution of molecular properties and the pass/fail status of Lipinski's Rule of Five.
create_lipinski_plots(properties_df)create_lipinski_plots(properties_df)
properties_df |
Data frame with molecular properties and pass/fail status. |
A grid of plots showing distributions and pass/fail status.
This object contains molecules read into R using the 'load.molecules' function
This function predicts the oral bioavailability of molecules based on calculated molecular properties.
predict_oral_bioavailability(properties_df)predict_oral_bioavailability(properties_df)
properties_df |
Data frame with molecular properties. |
Data frame with an additional column indicating whether each molecule has high or low oral bioavailability.
This function tests Lipinski's Rule of Five based on calculated molecular properties.
test_lipinski_rule(properties_df)test_lipinski_rule(properties_df)
properties_df |
Data frame with molecular properties. |
A vector indicating whether each molecule passes or fails Lipinski's Rule of Five.