SMARTS.plus – A Toolbox for Chemical Pattern Design

Abstract

The number of publications concerning Pan-Assay Interference Compounds and related problematic structural motifs in screening libraries is constantly growing. In consequence, filter collections are merged, extended but also critically discussed. Due to the complexity of the chemical pattern language SMARTS, an easy-to-use toolbox enabling every chemist to understand, design and modify chemical patterns is urgently needed. Over the past decade, we developed a series of software tools for visualizing, editing, creating, and analysing chemical patterns. Herein, we highlight how most of these tools can now be easily used as part of the novel SMARTS.plus web server (https://smarts.plus/). As a showcase, we demonstrate how researchers can apply the web server tools within minutes to derive novel SMARTS patterns for the filtering of frequent hitters from their screening libraries with only a little experience with the SMARTS language.