| URL: | https://bit.ly/ringreplacement |
| Full name: | Ring modifications for improving biological activity |
| Description: | This web tool offers the possibility to identify ring analogs that based on the structure-activity data from a large corpus of medicinal chemistry literature lead to improved biological activity. |
| Year founded: | 2022 |
| Last update: | |
| Version: | |
| Accessibility: |
Accessible
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| Country/Region: | Switzerland |
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| University/Institution: | Novartis Institutes for BioMedical Research |
| Address: | Global Discovery Chemistry, Novartis Institutes for BioMedical Research, CH-4056, Basel, Switzerland. Electronic address: . |
| City: | |
| Province/State: | |
| Country/Region: | Switzerland |
| Contact name (PI/Team): | Richard Lewis |
| Contact email (PI/Helpdesk): | peter.ertl@novartis.com |
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Ring replacement recommender: Ring modifications for improving biological activity. [PMID: 35635950]
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. |