Patent ID: 7136758

Claim:
A virtual library stored on computer readable medium of possible combinatorially derived product molecules generated by the following process: a) creating one or more files identifying one or more combinatorial reactions for one or more core structures; b) creating separate structural variation files (associated with the reaction identifying files) in which are listed together the structural variations representative of those reactants which will react at each variation site of each combinatorial reaction; c) associating with each structural variation, data, characterizing each structural variation including: 1) characterizing data, taking into account when necessary the structures of the cores with which the structural variations would be combined in the listed combinatorial syntheses, which has not been derived from the application of molecular structural descriptors, validated as possessing a neighborhood property; and 2) characterizing data, taking into account when necessary the structures of the cores with which the structural variations would be combined in the listed combinatorial syntheses, which has been derived from applying molecular structural descriptors, validated as possessing a neighborhood property, to the structural variations wherein the virtual library can be searched for product molecules having desired properties without the necessity of generating the product structures during the search.