An Integrated Approach Combining Experimental, Informatics and Energetic Methods for Solid Form Derisking of PF-06282999
JOURNAL OF PHARMACEUTICAL SCIENCES（2025）
Cambridge Crystallog Data Ctr
Abstract
The landscapes of observed and predicted three-dimensional crystal packing arrangements of small-molecule drug candidates can be complex. The possible appearance of a more thermodynamically stable solid form during drug development has led to the digital workflow of informatics-based risk assessments, named a Solid Form Health Check. Herein, we describe the use of a combined approach consisting of experiments, informatics together with energetic calculations in analysis of four competing polymorphs of PF-06282999, a myeloperoxidase (MPO) inhibitor with conformational flexibility and multiple plausible hydrogen bond networks. This combined approach offered a comprehensive understanding of the solid form structure, properties, and performance, ensuring robust solid form derisking and selection.
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Key words
Polymorphs,Informatics,CSD,Drug development,Experimental,Pharmaceuticals,Derisking,Solid form selection,Medicines,Data driven
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