Beckman Center for Chemical Sciences

10550 N. Torrey Pines Road

La Jolla, CA   92037

email | phone: 858.784.8415

CANDOR (Computed Affinity / Dynamically Ordered Retrosynthesis).

Every molecule extends numerous retrosynthetic paths. But different molecules, even molecules that differ by a single atom, will possess different retrosyntheses: some longer, some shorter. Therefore small alterations of a complex molecule may reveal a shorter synthesis than is possible for the native molecule itself. This structural perturbation with retrosynthetic analysis we will define as 'dynamic retrosynthetic analysis.' This logic allows changes to natural products that retain their structural complexity but reduce synthetic burden.

 

The value of this approach is in deployment of natural products against biological targets. A validated target can also narrow the field of possible analogs by in silico docking. This workflow (see below) is now being investigated as a general tool for synthetic chemistry.

See publications:

  1. Roach, J. J.; Sasano, Y.; Schmid, C. L.; Zaidi, S.; Katrich, V.; Stevens, R. C.; Bohn, L. M.; Shenvi, R. A.* Dynamic Strategic Bond Analysis Yields a 10-step Synthesis of 20-nor-SalA, a Potent κ-OR Agonist, A(CS)2, 2017, 1329. ChemRxiv DOI: 10.26434/chemrxiv.5318188