System, method, and computer program for at least partially automatically generating chemical compounds having desired properties

A computer assisted method for at least partially automatically generating compounds having a prescribed set of properties, comprising the steps of:

• (1) synthesizing, in accordance with synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds;
• (2) analyzing said chemical compounds to obtain structure-activity data pertaining thereto;
• (3) comparing, under the assistance of a computer, said structure-activity data of said chemical compounds against said prescribed set of properties to identify any of said chemical compounds substantially conforming to said prescribed set of properties;
• (4) classifying said identified chemical compounds as lead compounds;
• (5) analyzing, under the assistance of a computer, 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;
• (6) 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 properties;
• (7) generating synthesis instructions that, when executed, enable synthesis of said set of compounds;
• and
• (8) repeating steps (1)-(7), wherein step (1) is repeated using said generated synthesis instructions.

A synthesis protocol generator for use in a system that endeavors to generate compounds having a prescribed set of activity/properties, said synthesis protocol generator comprising:

• structure-activity model derivation means for analyzing structure-activity data of compounds contained in a directed diversity chemical library 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
• synthesis instruction generating means for generating synthesis instructions that, when executed, enable synthesis by said system of said set of compounds.

A computer program product comprising a computer useable medium having computer program logic recorded thereon for enabling a processor to assist in generating compounds having a prescribed set of activity/properties, said computer program logic comprising:

• structure-activity model derivation means for enabling the processor to analyze structure-activity data of compounds in a directed diversity chemical library 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 enabling the processor to identify, 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
• synthesis instruction generating means for enabling the processor to generate synthesis instructions that, when executed, enable synthesis of said set of compounds.

A computer assisted system for at least partially automatically generating compounds having a prescribed set of properties, comprising:

• synthesizing means for synthesizing, in accordance with synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds;
• chemical compound analyzing means for analyzing said chemical compounds to obtain structure-activity data pertaining thereto;
• comparing means for comparing said structure-activity data of said chemical compounds against said prescribed set of properties to identify any of said chemical compounds conforming to said prescribed set of properties;
• structure-activity analyzing 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 properties;
• and
• synthesis instructions generating means for generating synthesis instructions that, when performed, enable synthesis of said set of compounds.

A computer program product comprising a computer useable medium having computer program logic recorded thereon for enabling a processor in a computer to at least partially automatically generate compounds having a prescribed set of properties, said computer program logic comprising:

• synthesizing means for enabling the processor to synthesize, in accordance with synthesis instructions, a directed diversity chemical library comprising a plurality of chemical compounds;
• chemical compound analyzing means for enabling the processor to analyze said chemical compounds to obtain structure-activity data pertaining thereto;
• comparing means for enabling the processor to compare said structure-activity data of said chemical compounds against said prescribed set of properties to identify any of said chemical compounds conforming to said prescribed set of properties;
• structure-activity analyzing means for enabling the processor to analyze 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 enabling the processor to identify, 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 properties;
• and
• synthesis instructions generating means for enabling the processor to generate synthesis instructions that, when performed, enable synthesis of said set of compounds.