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

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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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