Ertl, Peter (2024) Database of 4 Million Medicinal Chemistry-Relevant Ring Systems. Journal of chemical information and modeling, 64 (4). pp. 1245-1250. ISSN 1549-960X

Abstract

Central ring systems are the most important part of bioactive molecules. They determine molecule shape, keep substituents in their proper positions, and also influence global molecular properties. In the present study, a database of 4 million medicinal chemistry-relevant ring systems has been created, not by crude random enumeration but by applying a set of rules derived by analyzing rings present in bioactive molecules. The aromatic properties and tautomer stability of generated rings have also been considered to ensure that the rings in the database are stable and chemically reasonable. 99.2% of these rings are novel and not included in molecules in the ChEMBL or PubChem databases. This large database of ring systems has been created with the goal to provide support for bioisosteric design and scaffold hopping as well as to be used in generative chemistry applications. The complete set of created rings is available for download in the SMILES format from https://peter-ertl.com/molecular/data/.

Item Type:	Article
Keywords:	Chemistry, Pharmaceutical Databases, Factual
Date Deposited:	02 Apr 2024 00:45
Last Modified:	02 Apr 2024 00:45
URI:	https://oak.novartis.com/id/eprint/52318