Computational screening of crystal co-formers

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Solid State Pharma Inc. (SSPI) has identified that engineering stable co-crystals of active ingredients is a rising**topic in the pharmaceutical industry, with significant medical implications. Presently, their researchers rely on**experience and intuition to select promising crystal co-formers for use with a given pharmaceutical molecule.**However, a method for co-former selection based on computational predictions would provide a considerable**edge over their competition, allowing them to take an international leadership role in the development of**pharmaceutical co-crystals. Due to the computational complexity and specialized nature of the problem of**screening and scoring, neither SSPI or their competitors have the technical expertise to develop a such a**method. SSPI has consequently approached the Johnson group to address this challenge, as the PI is a world**leader in the development computational methods for the study of intermolecular interactions and has extensive**experience with applications to molecular crystals. Through consultation with SSPI, we propose to develop an**efficient computational protocol, using dispersion-corrected density-functional theory, to screen and score**potential crystal co-formers. SSPI will then use this protocol to guide their experiments in every co-crystal**screening project, providing them with a significant competitive advantage in the field of pharmaceutical**co-crystal engineering.