System, method and computer program product for identifying chemical compounds having desired properties

A computer program product comprising a computer useable medium having computer program logic stored therein to enable a computer system to select a set of chemical compounds from an electronically stored library of chemical compounds for laboratory testing, to evaluate experimentally determined structure-property data for the chemical compounds obtained from laboratory testing, and to determine whether one or more of the chemical compounds in the selected get of chemical compounds exhibit one or more properties that are similar to one or more desired properties, wherein said computer program logic comprises:

• a receiving function that receives a list of one or more desired properties that one or more target compounds shall possess and property values for chemical compounds in the library of chemical compounds;
• a selection criteria generating function that generates a set of one or more selection criteria from the from the list of one or more desired properties, said set of one or more selection criteria including one or more functions that receive property values for the one or more chemical compounds and that return one or more selection criteria values, whereby said selection criteria values indicate extents to which the one or more chemical compounds meet the set of one or more selection criteria;
• a compound selection function that:
• picks 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,
• uses the selection criteria and the property 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 extents to which the one or more initial sets of chemical compounds meet the set of one or more selection criteria,
• picks 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 one 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,
• uses the selection criteria and the 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 extents to which the one or more new sets of chemical compounds meet the set of one or more selection criteria, and
• selects a first set of compounds from the one or more initial sets of compounds and the one or more new sets of chemical compounds, based on a comparison of the respective selection criteria values;
• and
• a chemical compound analysis function that receives experimentally determined structure-property data for the first set of compounds and that determines from at least the actual 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.

A system for identifying one or more target chemical compounds having desired properties, comprising:

• means for identifying an electronically stored library of chemical compounds;
• means for receiving a list of one or more desired properties that the one or more target chemical compounds shall possess;
• means for 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 include 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;
• means for 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;
• means for using the selection criteria and the property 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;
• means for 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 one 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;
• means for using the selection criteria and the 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;
• means for 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;
• means for obtaining physical samples of the first set of chemical compounds;
• means for experimentally determining structure-property data from physical samples of the first set of chemical compounds;
• and
• means for 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.