Visualising lead optimisation series using reduced graphs.

ABSTRACT: The typical way in which lead optimisation (LO) series are represented in the medicinal chemistry literature is as Markush structures and associated R-group tables. The Markush structure shows a central core or molecular scaffold that is common to the series with R groups that indicate the points of variability that have been explored in the series. The associated R-group table shows the substituent combinations that exist in individual molecules in the series together with properties of those compounds. This format provides an intuitive way of visualising any structure-activity relationship (SAR) that is present. Automated approaches that attempt to reproduce this well understood format, such as the SAR map, are based on maximum common substructure approaches and do not take account of sm

SUBMITTER: Stacey J 

PROVIDER: S-EPMC12023594 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature