METHOD AND MEANS FOR SYNTHESIS-BASED SIMULATION OF CHEMICALSHAVING BIOLOGICAL FUNCTIONS

摘要

Using a programmed, general purpose digital computer, biological effectivene ss of synthesized chemicals is simulated. The synthesized chemicals are modelle d by data structures that embody a relationship between chemicals of which the product chemicals are composed and reaction sequences under which the chemicals are combined to produce the synthesized chemicals. The modelling includes models in the form of data structures that represent experimentally performed or hypothetically specified synthesis procedures. The models are subjected to a simulation function that predicts feasibility of a specified synthesis procedure and the biological function of chemicals produced by the specified synthesis procedure. The simulation function operates on the model s to produce simulation results. One or more product chemicals are synthesized according to the hypothetically specified synthesis procedures and are assay ed to produce actual assay results. The simulated results are compared to the actual assay results while referencing a tolerance limit. The simulation function is changed until the comparison has a predetermined acceptability relationship with the tolerance limit.