System, method, and computer program product for at least partia

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702 27, 423659, 436 43, 422187, G06F 1750

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active

059010690

ABSTRACT:
A computer based, iterative process for generating chemical entities with defined physical chemical and/or bioactive properties. During each iteration of the process, (1) a directed diversity chemical library is robotically generated in accordance with robotic synthesis instructions; (2) the compounds in the directed diversity chemical library are analyzed to identify compounds with the desired properties; (3) structure-property data are used to select compounds to be synthesized in the next iteration; and (4) new robotic synthesis instructions are automatically generated to control the synthesis of the directed diversity chemical library for the next iteration.

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