extractDrugFMF: Calculate the FMF Descriptor

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

Calculate the FMF Descriptor

Description

Calculate the FMF Descriptor

Usage

extractDrugFMF(molecules, silent = TRUE)

Arguments

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

Details

Calculates the FMF descriptor characterizing molecular complexity in terms of its Murcko framework. This descriptor is the ratio of heavy atoms in the framework to the total number of heavy atoms in the molecule. By definition, acyclic molecules which have no frameworks, will have a value of 0. Note that the authors consider an isolated ring system to be a framework (even though there is no linker).

Value

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

References

Yang, Y., Chen, H., Nilsson, I., Muresan, S., & Engkvist, O. (2010). Investigation of the relationship between topology and selectivity for druglike molecules. Journal of medicinal chemistry, 53(21), 7709-7714.

Examples

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

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.