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Informatics-Based Cocrystal Screening

3 Case Study 3 Exploring the Likely Hydrogen-Bond Landscape of Axitinib (Inlyta ) [Pg.25]

The CSD-related scientific and software tools developed for polymorph risk mitigation, and cocrystal design, are the central focus of this chapter. We begin with a brief summary of the CSDS, and then discuss (i) the development and application of H-bond propensity analysis, (ii) the study of H-bond landscapes and (iii) informatics-based cocrystal screening. In each case we provide case studies to exemplify the methodology. Ongoing development areas and new opportunities are noted in the section Conclusions and Outlook . [Pg.17]

By using only the difference between the maximum propensities for AA, AB or BB H-bonds we are ignoring the fact that cocrystal networks can be formed of both homo (AA or BB) and AB interactions. This simation is found in the observed paracetamol theophylhne cocrystal, for example. By considering more than one H-bonded interaction and looking at possible combinations of donors with acceptors the predictability of this informatics-based screening tool may be improved. [Pg.28]

See other pages where Informatics-Based Cocrystal Screening is mentioned: [Pg.25]    [Pg.25]    [Pg.27]    [Pg.29]    [Pg.31]    [Pg.25]    [Pg.25]    [Pg.27]    [Pg.29]    [Pg.31]    [Pg.26]   


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Cocrystal

Cocrystal Screening

Cocrystals

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Screening informatics

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