Global method for mapping property spaces

An apparatus for mapping a target chemical structure of a target type into a target hyper-volume within a model in N-dimensional space comprising a plurality of chemical structures, each chemical structure in said model having an associated set of chemical variables defining its position within said N-dimensional space, each chemical variable having a maximum and minimum value within said model, said apparatus comprising:

• a) a memory operable to store core chemical structure data representing a plurality of core chemical structures of said target type within said target hyper-volume, said target hyper-volume being positioned away from said maximum and minimum values of said chemical variables and operable to store satellite chemical structure data representing a plurality of satellite chemical structures not of said target type positioned outside of said target hyper-volume;
• b) determination logic operable to determine from characteristics of said target chemical structure a position of said target chemical structure within said hyper-volume using the same evaluation criteria as used for said core chemical structures and said satellite chemical structures;
• c) positioning logic operable to position said target chemical structure within said model relative to said core chemical structures and said satellite chemical structures in accordance with said determined position;
• and
• d) a user output device for generating a user output indicative of said relative position of said target chemical structure.

A method of forming a model in N-dimensional space comprising a plurality of chemical structures and a target hyper-volume into which target chemical structures are to be mapped, said method comprising the steps of:

• a) selecting a set of chemical variables defining said N-dimensional space;
• b) selecting maximum and minimum values for said chemical variables;
• c) selecting a representative set of core chemical structures within said target hyper-volume;
• d) selecting a representative set of satellite chemical structures outside of said target hyper-volume;
• and
• e) iteratively testing and altering said model to obtain a set of chemical variables, maximum and minimum values, core chemical structures and satellite chemical structures that span said N-dimensional space and that allow target chemical structures to be mapped to within said target hyper-volume.