System and method of automatically generating chemical compounds with desired properties

A computer-based system for automatically 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;
• 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.

A computer based method of iteratively generating a plurality of directed diversity chemical libraries each comprising multiple chemical compounds, wherein chemical compounds in said directed diversity chemical libraries more closely conform to a prescribed set of activity/properties during each successive iteration, the method comprising the steps of:

• (1) robotically synthesizing, in accordance with robotic synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds;
• (2) robotically analyzing said chemical compounds to obtain structure-activity data pertaining thereto;
• (3) analyzing, under computer control, said structure-activity data of said compounds and historical structure-activity data pertaining to compounds synthesized and analyzed during prior iterations to derive structure-activity models having enhanced predictive and discriminating capabilities;
• (4) identifying, under computer control and 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;
• (5) generating, under computer control, robotic synthesis instructions that, when executed, enable robotic synthesis of said set of compounds;
• and
• (6) repeating steps (1)-(5), wherein step (1) is repeated using said generated robotic synthesis instructions.

A synthesis protocol generator for use in a system that automatically generates compounds having a prescribed set of activity/properties, said system comprising at least one chemical synthesis robot to robotically synthesize, in accordance with robotic synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds, and at least one analysis robot to robotically analyze said chemical compounds to obtain structure-activity data pertaining thereto, said synthesis protocol generator comprising:

• 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 robot to robotically synthesize said set of compounds.