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US 5,880,972 AGranted
Method and apparatus for generating and representing combinatorial chemistry libraries
AssigneePharmacopeia, Inc.
InventorEric G. Horlbeck
Life of this patent
Estimating the term…
Abstract
A method and apparatus is provided for the generation and representation of chemical libraries. More particularly, a computer-implemented method and apparatus is provided for the generation and representation of combinatorial chemistry libraries.
Claims15
An apparatus for representing 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 in such reaction stage identified in a), that is, the portion of such synthon which ultimately could be incorporated into a member of such combinatorial library;
- c) means for indicating for each contribution identified in b), every position at which such contribution may attach to another contribution made by another synthon utilized in a previous or subsequent reaction stage;
- and
- d) specifying a label for each position indicated in c), wherein a first contribution can attach to a previous or subsequent contribution at any position having the same label on both the first contribution and the previous or subsequent contribution.
2 more elements
A method for performing combinatorial chemistry comprising:
- a) representing, for each stage in a combinatorial reaction series, the set of chemical structures of the contributions made, respectively, by each potential synthon in such reaction stage, and the points of attachment of one contribution to another;
- b) associating with each contribution in each stage of the combinatorial synthesis one or more tags uniquely identifying the synthon making such contribution;
- c) entering into a computerized system a representation of a first set of one or more tags;
- d) assembling the contributions associated with such tags so as to represent a synthesized compound;
- and
- e) displaying on an output device a representation of such compound identified by said first set of one or more tags.
3 more elements
A computer-implemented method for representing a combinatorial chemistry library having a plurality of members which comprises the steps of:
- a) identifying each potential synthon for each reaction stage in a combinatorial reaction series;
- b) identifying the contribution made by each potential synthon identified in a), that is, the portion of such synthon which ultimately could be incorporated into a member of such combinatorial library;
- c) indicating, for each contribution identified in b), every position at which such contribution may attach to another contribution made by another synthon utilized in a previous or subsequent reaction stage;
- and
- d) specifying a label for each position indicated in c), wherein a first contribution can attach to a previous or subsequent contribution at any position having the same label on both the first contribution and the previous or subsequent contribution.
2 more elements
Dependencies are inferred from the claim text.