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Pure Appl. Chem., Vol. 71, No. 12, pp. 2349-2365, 1999

Glossary of Terms Used in Combinatorial Chemistry

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Encoding: Strategy for pool/split synthesis whereby a surrogate analyte is associated with each member of a combinatorial library. This is often achieved by the use of tags attached to the particle of solid support on which the library members are assembled. This allows determination of the reaction history of an individual particle 21.

Enumeration: Conceptual process for explicitly describing discrete members of a library by elaborating the generic structure together with a specified set of residues.

Fingerprint: Numerical representation of a compound or library which describes in a computationally simple fashion a set of attributes (descriptors) such as atom connectivities, 3-D structure, or physical properties 29,40.

Flow Cytometry: Technique for characterizing or separating particles such as beads or cells, usually on the basis of their relative fluorescence 41.

Fluidic System: Device for synthesis or screening in which fluids such as reagents or assay buffers may be directed to specified locations by the opening and closing of valves in a stationary network of tubes and wells. See also robotic system 42.

Fluorous Synthesis: Approach for solution phase synthesis which takes advantage of the ability of highly fluorinated groups to partition out of aqueous and most organic solutions into a third phase consisting of a fluorinated solvent. As an example, the compound shown below (with 39 fluorines per molecule) may be isolated by this approach. The fluorinated side-chain acts as a soluble support for synthesis 43.

Focused Library: see Directed Library

Frontal Affinity Chromatography: Method for screening mixtures of compounds for affinity against an immobilised target 44.

Fully Combinatorial : Containing, or designed to contain, all possible combinations of building blocks. Pool/Split libraries are generally fully combinatorial while parallel synthesis libraries may not be. See also reagent efficiency.

Gel Phase: Description applied to certain 'solid' supports which display properties intermediate between solid and liquid phases, e.g. in the apparent mobility of the support as determined by NMR spectroscopy 45.

Generic Structure: The general structural formula of a library, consisting of the scaffold plus an indication of the position of attachment of the various residues. The diagram shows the generic structure of a 1,4-benzodiazepin-2-one library 46.

Genetic Algorithm: Method for library design by evaluating the fit of a parent library to some desired property (e.g. the level of activity in a biological assay, or the computationally-determined diversity of the compound set) as measured by a fitness function. The design of more optimal daughter libraries is then carried out by a heuristic process with similarities to genetic selection in that it employs replication, mutation, deletions etc. over a number of generations 47-49.


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