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Issue 21, 2016
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Following Ramachandran: exit vector plots (EVP) as a tool to navigate chemical space covered by 3D bifunctional scaffolds. The case of cycloalkanes

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Abstract

An approach to the analysis and visualization of chemical space covered by disubstituted scaffolds, which is based on exit vector plots (EVPs), is used for analysis of the simplest disubstituted cyclic cores – cycloalkanes – deposited in the Cambridge Structural Database (CSD). It is shown that four clearly defined regions are found in EVPs of the cycloalkanes, similar to those observed in Ramachandran plots for peptides. These results can be used for directed design of more complex scaffolds, classification of conformational space for the disubstituted scaffolds, rational scaffold replacement, or SAR studies.

Graphical abstract: Following Ramachandran: exit vector plots (EVP) as a tool to navigate chemical space covered by 3D bifunctional scaffolds. The case of cycloalkanes

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Supplementary files

Article information


Submitted
27 Sep 2015
Accepted
03 Feb 2016
First published
04 Feb 2016

RSC Adv., 2016,6, 17595-17605
Article type
Paper
Author version available

Following Ramachandran: exit vector plots (EVP) as a tool to navigate chemical space covered by 3D bifunctional scaffolds. The case of cycloalkanes

O. O. Grygorenko, P. Babenko, D. M. Volochnyuk, O. Raievskyi and I. V. Komarov, RSC Adv., 2016, 6, 17595
DOI: 10.1039/C5RA19958A

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