Peter K Shenkin

US Patent:

20090287465, Nov 19, 2009

Filed:

May 14, 2008

Appl. No.:

12/120615

Inventors:

Peter S. Shenkin - New York NY, US
Richard A. Friesner - New York NY, US
Jay L. Banks - South Orange NJ, US

International Classification:

G06G 7/58

US Classification:

703 12

Abstract:

An optimized compound is derived from a reference compound by replacing its core, or central portion, with a new core. Criteria for accepting a candidate replacement core include said candidate replacement core's ability to connect to the side chains of the reference compound in a chemically reasonable geometry that closely approximates the geometry which said side chains exhibited in the reference compound. The replacement core that substitutes for the core of a reference compound may be extended by linker groups (for example, methylene groups), if said extension improves the achievable alignment of attachment bonds with those of the reference compound over the alignment that could be achieved without the use of linkers. This is done in a single stage, without a combinatorial testing of the number of linkers to be used in the various attachment bonds.