Recent Advances in the Assessment of Druglikeness Using 2D-Structural Descriptors
Hariharan Rajesh, Lakshminarasimhan Rajagopalan, Vellarkad N. Viswanadhan · BENTHAM SCIENCE PUBLISHERS eBooks · 2015
Abstract A review of methods employed for the assessment of druglikeness using 2D structural and atom type descriptors is presented. These methods are classified as Drug-like Filters (DLFs) and Druglike Indices (DLIs), depending on the characterization of druglikeness, using known drug and non-drug databases. The DLF methods specify a set of rules based on calculated property distributions, whereas the DLI methods aim to assess druglikeness through a single number derived from multiple descriptors. A review of ranges calculated from property profiles of known drugs is given, along with a careful re-assessment for twenty five descriptors based on an analysis of a recent drug database. A discussion of future direction for the development and utility of these approaches is presented.