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Two and Three-dimensional Rings in Drugs.

Aldeghi, M; Malhotra, S; Selwood, DL; Chan, AW; (2014) Two and Three-dimensional Rings in Drugs. Chem Biol Drug Des , 83 (4) pp. 450-461. 10.1111/cbdd.12260. Green open access

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Abstract

Using small, flat aromatic rings as components of fragments or molecules is a common practice in fragment based drug discovery and lead optimization. With an increasing focus on the exploration of novel biological and chemical space, and their improved synthetic accessibility, 3D fragments are attracting increasing interest. This study presents a detailed analysis of 3D and 2D ring fragments in marketed drugs. Several measures of properties were used, such as the type of ring assemblies and molecular shapes. The study also took into account the relationship between protein classes targeted by each ring fragment, providing target-specific information. The analysis shows the high structural and shape diversity of 3D ring systems and their importance in bioactive compounds. Major differences in 2D and 3D fragments are apparent in ligands that bind to the major drug targets such as GPCRs, ion channels and enzymes. This article is protected by copyright. All rights reserved.

Type: Article
Title: Two and Three-dimensional Rings in Drugs.
Open access status: An open access version is available from UCL Discovery
DOI: 10.1111/cbdd.12260
Publisher version: http://dx.doi.org/10.1111/cbdd.12260
Additional information: © 2013 The Authors Chemical Biology & Drug Design Published by John Wiley & Sons Ltd. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Keywords: drug, fragment, lead optimization, ring
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Medicine
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Medicine > Department of Education
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Medicine > Wolfson Inst for Biomedical Research
URI: https://discovery.ucl.ac.uk/id/eprint/1416560
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