Table 4. Potential Effects of Computational Coformer Screening on Experimental Coformer Screening Programsa.
API | % coformers with ΔΔUc > 5 kJ/mol | % coformers with ΔΔUc ≤ 5 kJ/mol that lead to experimentally observed cocrystals |
---|---|---|
paracetamol | 40 | 33 |
aspirin | 80 | 0 |
carbamazepine | 0 | 60 |
overall | 40 | 44 |
The second column indicates the proportion of the coformers that could be deemed to be unlikely to lead to cocrystals and might therefore be excluded from an experimental program. The last column indicates the proportion of nonexcluded coformers that would lead to a successful identification of a cocrystal.