Technique for representing combinatorial chemistry libraries resulting from selective combination of synthons
AssigneePharmacopeia, Inc.
InventorEric Horlbeck
Life of this patent
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Abstract
A computer-implemented method and apparatus are provided for the generation and representation of combinatorial chemical libraries produced by a series of chemical reaction stages, each stage involving a multiplicity of simultaneous chemical reactions utilizing a set of potential synthons. The disclosed method and apparatus are implemented when one or more of the potential synthons are omitted from certain reactions during one or more of the reaction stages.
Claims13
An apparatus for representation of members of a combinatorial chemistry library comprising:
- a) means for identifying each potential synthon for each reaction stage in a combinatorial reaction series;
- b) means for identifying the contribution made, respectively, by each potential synthon identified in a), that is, the portion of the potential synthon which ultimately could be incorporated into a member of the combinatorial chemistry library;
- c) means for indicating for each contribution identified in b), every position at which the contribution may attach to another contribution made by another synthon utilized in a previous or subsequent reaction stage;
- d) means for specifying a label for each position indicated in c), wherein a particular contribution can attach to a previous or subsequent contribution at any position having the same label on both the particular contribution and the previous or subsequent contribution;
- and
- e) means for dividing the contributions from at least one reaction stage into subsets, wherein at least one of the subsets is not to be combined with a contribution from a previous or subsequent reaction stage.
A computer-implemented method for representation of members of a combinatorial chemistry library, the method comprising the steps of:
- a) identifying each potential synthon for each reaction stage in a combinatorial reaction series;
- b) identifying the contribution made, respectively, by each potential synthon identified in step a), that is, the portion of the potential synthon which ultimately could be incorporated into a member of the combinatorial chemistry library;
- c) indicating, for each contribution identified in step b), every position at which the contribution may attach to another contribution made by another synthon utilized in a previous or subsequent reaction stage;
- d) specifying a label for each position indicated in step c), wherein a particular contribution can attach to a previous or subsequent contribution at any position having the same label on both the particular contribution and the previous or subsequent contribution;
- and
- e) dividing the contributions from at least one reaction stage into subsets, wherein at least one of the subsets is not to be combined with a contribution from a previous or subsequent reaction stage.
Dependencies are inferred from the claim text.