Ongoing Work:

Transformations and Mixture Processing.

One idea:

• Generate hypothetical overall reaction from the VCL/MTZ.

• Store experiment in database under this reaction TDT.

• Use partial fingerprints for fast screening.

• Search molecule at reaction level in Merlin.

Benefits:

• Works well for smaller mixtures < 10^4 molecules / library.

• Also handles completely random libraries, discreet molecules and reactions uniformly and correctly.

• Preserves experimental information.