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Issue 12, 2009
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Knowledge-based H-bond prediction to aid experimental polymorph screening

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Abstract

With an ever increasing regulatory and financial emphasis on solid form screening in the pharmaceutical industry, a knowledge-based method has been developed to assess crystal stability based on hydrogen bonding. An application is illustrated for the polymorphic drug ritonavir (Norvir™). The method quickly suggests a real threat of polymorphism in this compound by quantifying the likelihood of competing H-bonds, and strongly supports the relative stability of form II over form I. For the first time, H-bond geometry data are also reported following structure redeterminations deposited recently in the Cambridge Structural Database. The method's speed and versatility are emphasized, facilitating future application in assisting solid form selection of a diverse range of compounds.

Graphical abstract: Knowledge-based H-bond prediction to aid experimental polymorph screening

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Publication details

The article was received on 02 Jun 2009, accepted on 20 Jul 2009 and first published on 11 Aug 2009


Article type: Paper
DOI: 10.1039/B910882C
Citation: CrystEngComm, 2009,11, 2634-2639
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    Knowledge-based H-bond prediction to aid experimental polymorph screening

    P. T. A. Galek, F. H. Allen, L. Fábián and N. Feeder, CrystEngComm, 2009, 11, 2634
    DOI: 10.1039/B910882C

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