Ertl, Peter, Altmann, Eva, Racine, Sophie and Lewis, Richard (2022) Ring replacement recommender: Ring modifications for improving biological activity. European journal of medicinal chemistry, 238. p. 114483. ISSN 1768-3254

Abstract

Analysis of structure-activity data from a large corpus of medicinal chemistry literature identified a set of ring replacements that have a significant chance of improved biological activity. A database of these replacements for 245 common heterocyclic rings is provided. Based on the analysis of the whole data set, 80 diverse substituted rings are suggested for use in an early stage of hit optimization and in the 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 substitutions, is available at https://bit.ly/ringreplacement.

Item Type:	Article
Keywords:	Chemistry, Pharmaceutical Databases, Factual Drug Design Structure-Activity Relationship
Date Deposited:	09 Aug 2022 00:46
Last Modified:	09 Aug 2022 00:47
URI:	https://oak.novartis.com/id/eprint/47075