Ertl, Peter, Altmann, Eva, Racine, Sophie and Lewis, Richard (2022) Ring replacement recommender: Ring modifications that lead consistently to improved biological activity. European Journal of medicinal chemistry, 238 (114483).

Abstract

Analysis of structure-activity data from a large corpus of medicinal chemistry literature identified a set of ring replacements that lead consistently to improved biological activity. A database of these replacements for 245 common heterocyclic rings is provided. Based on the analysis of the whole data set a 80 diverse substituted rings are suggested to be used in an early stage of hit optimization and design of focused libraries with the goal to explore structure-activity relationships and quickly improve the biological activity of the explored series. An easy to use Ring Replacement Recommender web tool allowing medicinal chemists to interactively explore the recommended ring substitution is available at https://bit.ly/ringreplacement.

Item Type:	Article
Keywords:	cheminformatics, hit to lead optimization, heterocyclic rings, substituents, bioisosteric replacement, building blocks, library design
Date Deposited:	18 Oct 2022 00:45
Last Modified:	18 Oct 2022 00:45
URI:	https://oak.novartis.com/id/eprint/46965