Interaction Analysis using the Cambridge Structural Database – rapid access to intermolecular hydrogen-bond frequencies and uses for coformer selection

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials 2026 Open access

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Authors: Joanna S. Stevens, Andrew G. P. Maloney, Elna Pidcock
DOI: 10.1107/s2052520626005135
Cited by: 1
References: 18

Abstract

A new methodology to perform virtual coformer screening, utilising data gathered on hydrogen-bonding interactions present in the organic subset of the Cambridge Structural Database (CSD), is presented. From a target molecule, commonly interacting functional groups are identified from the CSD and appropriate coformers, containing those functional groups, are suggested. The method, available as a script in Mercury, provides a quick and data-driven approach to coformer selection.

Fields of Study & Subjects

Computational Drug Discovery Methods Molecular spectroscopy and chirality Machine Learning in Materials Science

Publication details

Journal / source
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials
Publisher
International Union of Crystallography (IUCr)
Volume
82
Issue
4
Pages
391–398
Publication date
22 June 2026
Language
EN