extractDrugTPSA: Descriptor of Topological Polar Surface Area Based on...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA)

Description

Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA)

Usage

extractDrugTPSA(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Calculate the descriptor of topological polar surface area based on fragment contributions (TPSA).

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named TopoPSA.

References

Ertl, P., Rohde, B., & Selzer, P. (2000). Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. Journal of medicinal chemistry, 43(20), 3714-3717.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugTPSA(mol)
head(dat)

nanxstats/Rcpi documentation built on July 6, 2023, 9:57 a.m.