D3 Virtual Catalogs

D3 Virtual catalogs are collections of molecules computationally constructed based on documented D3 synthetic procedures and reagents we believe will work at each site of variation in the synthesis. We believe these collections will be invaluable to computational chemists.

It is common for consumers to look through company catalogs and pick items to purchase without thinking about how they are made. In a similar fashion D3 makes available to computational chemists virtual catalogs containing large numbers of molecules whose synthesis need not concern them. The molecules in these virtual catalogs (or virtual “libraries”) are systematically constructed using programs that take a molecule scaffold and substitute each variable point with chemical fragments synthetically accessible using D3 chemistry and an appropriate set of reagents. Because the D3 process emphasizes readily reproducible and inexpensive synthetic procedures we call these collections of molecules virtual “catalogs,” to distinguish them from virtual “libraries” enumerated in a similar fashion but without the same level of synthetic documentation and accessibility.

The vast majority of compounds in the D3 virtual catalgos are easily synthesized.  However, a few members may not be accessible due to unanticipated reactivity or chemical interactions between particular sets of reagents employed at variable steps. As the D3 project progresses these “failed” syntheses will provide the documentation required to refine the virtual catalogs and increase the percentage of members that can be successfully synthesized.