Ring replacement recommender: Ring modifications for improving biological activity

Autor:	Peter Ertl, Eva Altmann, Sophie Racine, Richard Lewis
Rok vydání:	2022
Předmět:	Pharmacology Structure-Activity Relationship Databases Factual Chemistry Pharmaceutical Drug Design Organic Chemistry Drug Discovery General Medicine
Zdroj:	European journal of medicinal chemistry. 238
ISSN:	1768-3254
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::556905189cd013ffb5bf8ae3c7f1623e https://pubmed.ncbi.nlm.nih.gov/35635950 Zobrazit plný text záznamu Full Text from ScienceDirect