Computer based method for synthesis-based simulation of chemicals having biological functions

摘要

A computer-controlled method using a database that stores data of chemicals and related procedures for chemical synthesis comprises: a) obtaining from the database a first set of first data structures representing chemicals of a chemical library; b) obtaining from the database a second set of second data structures representing reactions of a reaction library by which chemicals represented by the first data structures are combined; c) combining the first and second sets to produce a third set of data structures that represent synthesis procedures; d) synthesizing one or more product chemicals by combining chemicals represented by the first data structures according to reactions represented by the second data structures; e) assaying the one or more product chemicals to provide assay results; f) followed by: i) simulating the feasibility of one or more synthesis procedures by subjecting third data structures to a simulation function of a set of simulation functions, the simulation function producing one or more simulation values; ii) establishing a tolerance limit relating to the difference between the assay results and one or more simulation values; iii) comparing the assay results with the one or more simulation values with reference to the tolerance limit; iv) based upon the comparison, selecting another simulation function from the set of simulation functions; and v) repeating steps (i), (ii), (iii), and (vi) until the result of the comparison is less than or equal to the tolerance limit.