Patent ID: 6421612
Filing Date: 2002-07-16
Classification: B01J,C40B,G06K,G06T,G16C

Abstract:
A method for identifying one or more target chemical compounds having desired properties, comprising the steps of:(1) identifying an electronically stored library of chemical compounds; (2) receiving a list of one or more desired properties that the one or more target chemical compounds shall possess; (3) generating a set of one or more selection criteria from the list of one or more desired properties, wherein said set of one or more selection criteria includes one or more functions that receive property values for the one or more chemical compounds and that return one or more selection criteria values for the one or more chemical compounds; (4) picking one or more initial sets of chemical compounds from the library of chemical compounds, each said one or more initial sets of chemical compounds including a plurality of chemical compounds, wherein a plurality of said one or more initial sets of chemical compounds are not identical to one another; (5) using the set of one or more selection criteria and properties values for the one or more chemical compounds in the one or more initial sets of chemical compounds to calculate selection criteria values for the one or more initial sets of chemical compounds, whereby the selection criteria values indicate an extent to which the one or more initial sets of chemical compounds meet the set of one or more selection criteria; (6) picking one or more new sets of chemical compounds from the library of chemical compounds, each said one or more new sets of chemical compounds including a plurality of chemical compounds, wherein a plurality of said one or more new sets of chemical compounds are not identical to one another and wherein at least on of said one or more new sets of chemical compounds are not identical to at least one of said one or more initial sets of chemical compounds; (7) using the set of one or more selection criteria and property values for the one or more chemical compounds in the one or more new sets of chemical compounds to calculate selection criteria values for the one or more new sets of chemical compounds, whereby the selection criteria values indicate an extent to which the one or more new sets of chemical compounds meet the set of one or more selection criteria; (8) repeating steps (6) and (7) a plurality of times; (9) selecting a first set of chemical compounds from the one or more initial sets of chemical compounds and the one or more new sets of chemical compounds, based on a comparison of the respective selection criteria values; (10) obtaining physical samples of the first set of chemical compounds; (11) experimentally determining structure-property data from the physical samples of said first set of chemical compounds; and (12) determining, from at least the experimentally determined structure-property data of the first set of chemical compounds, whether any of the chemical compounds in the first set of chemical compounds exhibit one or more properties that are similar to one or more of the desired properties that one or more target chemical compounds shall possess.