Identifying structural motifs in inter-molecular contacts using cluster analysis

Andrew Parkin; Gordon Barr; Wei Dong; Christopher J. Gilmore; Chick C. Wilson

doi:10.1039/B517620D

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Identifying structural motifs in inter-molecular contacts using cluster analysis

Part 1. Interactions of carboxylic acids with primary amides and with other carboxylic acid groups†

Andrew Parkin,*^a Gordon Barr,^a Wei Dong,^a Christopher J. Gilmore^a and Chick C. Wilson^a

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* Corresponding authors

^a WestCHEM, Department of Chemistry, University of Glasgow, University Avenue, Glasgow, UK
E-mail: a.parkin@chem.gla.ac.uk
Fax: +44 141 330 8775
Tel: +44 141 330 8774

Abstract

The use of clustering and multivariate analysis to categorise inter-molecular interactions is demonstrated. Two examples are presented. The first involves primary amide–carboxylic acid interactions and the second carboxylic acid–carboxylic acid motifs. These examples show how large numbers of structural fragments mined from the Cambridge Structural Database can be quickly and efficiently grouped into similar motifs based on intermolecular contacts. The methods described are implemented in the computer program dSNAP.

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Supplementary files

Downloadable zip file containing all dSNAP clustering files, ConQuest search files and Isostar plot files used in the study ZIP (51437K)

Article information

DOI: https://doi.org/10.1039/B517620D
Article type: Paper
Submitted: 13 Dec 2005
Accepted: 22 Feb 2006
First published: 01 Mar 2006

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CrystEngComm, 2006,8, 257-264

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Identifying structural motifs in inter-molecular contacts using cluster analysis

A. Parkin, G. Barr, W. Dong, C. J. Gilmore and C. C. Wilson, CrystEngComm, 2006, 8, 257 DOI: 10.1039/B517620D

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