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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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The article was received on 27 Sep 2015, accepted on 03 Feb 2016 and first published on 04 Feb 2016


Article type: Paper
DOI: 10.1039/C5RA19958A
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Citation: RSC Adv., 2016,6, 17595-17605
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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

    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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