Library Size

There is no single library creation method that will satisfy the ideal requirements of high-diversity quality, large library size, and ultimately the feasibility of comprehensive screening of the generated library. Evaluation of each case is necessary to determine which library creation method is suitable for the project s goals. 

A number of different approaches have been used for selecting diverse sets of compounds. One of the simplest is maximum dissimilarity, in which each new compound is chosen to be as dissimilar as possible to those already selected [60]. This can drastically reduce the library size without significantly reducing the likelihood of discovering classes... 

The correlation coefficient (in wavelength space) is especially suitable for constructing a general library as it has the advantage that it is independent of library size, uses only a few spectra to define each product and is not sensitive to slight instrnmental oscillations. This parameter allows the library to be developed and validated more rapidly than others. Correlation libraries can also be expanded with new prodncts or additional spectra for an existing prodnct in order to incorporate new sources of variability in an expeditious manner. 

In theory, if the product spectrum coincides with one in the library, then its correlation coefficient should be unity. However, the random noise associated with all spectral measurements precludes an exact match. The SMV has the advantage that it is independent of library size, which facilitates the building of libraries containing large numbers of raw materials as well as correct identifications with libraries consisting of a few spectra for a single product. 

MoSELECT allows the trade-off in library size and diversity to be investigated in a single run. The libraries found are shown by the solid squares... 

Fig. 4. Exploring library size and diversity with the SELECT program requires multiple runs with different input values.

Fig. 5. Library size and diversity can be explored in a single run using the MoSELECT program. The family of solutions found is shown by the solid squares and is superimposed on the SELECT curve repeated from Fig. 4.

Fig. 7. (A) The crosses show a run where library size is constrained, but no constraints are placed on library configuration. The solid squares show the effect of also constraining configuration so that between 15 and 20 reactants are used from each pool. The solid line shows the ideal solution in terms of efficiency, that is, equal numbers of reactants are selected from each reactant pool. (B) No loss of diversity is seen in the configuration-constrained library relative to the less efficient unconstrained solutions.

Peptidebe Library Size Diversity0-e Chemistry4 Target ... 

Upon termination of the process the algorithm selects a compound set from the working population equal to the user-supplied library size as the library proposed. The selection of the library members is performed in a manner identical to the parent selection method described previously. 

Protein Total3 Class 1b Class 1 series0 Library size % Category High-affinity ligandsd... 

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