System and method of automatically generating chemical compounds with desired properties

Claim 1

A system for generating compounds having a prescribed set of activity/properties, comprising: one or more chemical synthesis robots to robotically synthesize, in accordance with robotic synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds; one or more analysis robots to robotically analyze said chemical compounds to obtain structure-activity data pertaining thereto, said analysis robots including at least one of an assay module, a chemical synthesis indicia generator, a structure and composition analysis module, a physical and electronic property analysis module, and a three dimensional receptor mapping module; a synthesis protocol generator, comprising: comparing means for comparing said structure-activity data of said chemical compounds against said prescribed set of activity/properties to identify any of said chemical compounds substantially conforming to said prescribed set of activity/properties; classifying means for classifying said identified chemical compounds as lead compounds; structure-activity model derivation means for analyzing said structure-activity data of said compounds and historical structure-activity data pertaining to compounds synthesized and analyzed in the past to derive structure-activity models having enhanced predictive and discriminating capabilities; reagent identifying means for identifying, in accordance with said structure-activity models, reagents from a reagent database that, when combined, will produce a set of compounds predicted to exhibit activity/properties more closely matching said prescribed set of activity/properties; and robotic synthesis instruction generating means for generating robotic synthesis instructions that, when executed, enable said chemical synthesis robots to robotically synthesize said set of compounds.

Claim 2

A system for generating compounds having a prescribed set of activity/properties, comprising: one or more chemical synthesis robots to robotically synthesize, in accordance with robotic synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds; one or more analysis robots to robotically analyze said chemical compounds to obtain structure-activity data pertaining thereto, said analysis robots including at least one of an assay module, a chemical synthesis indicia generator, a structure and composition analysis module, a physical and electronic property analysis module, and a three dimensional receptor mapping module; a synthesis protocol generator, comprising: comparing means for comparing said structure-activity data of said chemical compounds against said prescribed set of activity/properties to identify any of said chemical compounds substantially conforming to said prescribed set of activity/properties; classifying means for classifying said identified chemical compounds as lead compounds; structure-activity model derivation means for analyzing said structure-activity data of said compounds and historical structure-activity data pertaining to compounds synthesized and analyzed in the past to derive structure-activity models having enhanced predictive and discriminating capabilities; reagent identifying means for identifying, in accordance with said structure-activity models, reagents from a reagent database that, when combined, will produce a set of compounds predicted to exhibit activity/properties more closely matching said prescribed set of activity/properties; and robotic synthesis instruction generating means for generating robotic synthesis instructions that, when executed, enable said chemical synthesis robots to robotically synthesize said set of compounds.