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Validation library

To illustrate the functionality of the system a validation library was prepared and introduced into the reactor system. With the goal of achieving an optimal fluid distribution with a minimal pressure drop over the 96 reactor channels we used multichannel ceramic bodies ( miniliths ) as supports, which are impregnated with the corresponding catalyst precursor solutions in an automatic manner (for suitable technical solutions see Section 2). At each of the 96 reactor positions, a candidate material modified by impregnation is available for testing. The shadowed scheme... [Pg.33]

Finding this regular pattern of product distribution in accordance with the validation library (Figs. 2.6 and 2.7) manifests the two main features of the screening reactor set-up (1) In accordance with the XRF analysis, the sample synthesis fulfils all the requirements of a high-throughput synthesis method. Materials synthesized under the same conditions show very similar, not to say identical, results in the validation reaction. (2) Reaction conditions such as fluid and temperature distribution are the same for all 96 reactor positions. The same materials produce... [Pg.35]

A fraction of our in-house -8500 ATP-site competitor compounds have been profiled in a number of cellular assays for toxicity, solubility, and permeability. Nontoxic, soluble, permeable compounds have been gathered into a subset of the main library, which we call the validation library . The validation library currently... [Pg.174]

Validation library. There are two formats for validation libraries. In parallel validation libraries, one site of diversity is varied, and the remaining sites of diversity are held constant. In matrix validation libraries, all sites of diversity are varied. Whereas a parallel library helps determine how one set of precursors performs with a specific substrate, a matrix library provides information of crosscompatibility of all sites of diversity. The average size of a validation library is 400 compounds. About 30 mg of final product per well is expected as the result of synthesis. A daughter plate of 0.3 mg/mL concentration in methanol or acetonitrile is made for LC-UV-ELSD-MS analysis. [Pg.191]

Qualification library. A qualification library usually is the same size as the validation library and incorporates a selected set of validated building blocks. It... [Pg.191]

Test a substantial number of compounds. VS methods generally offer enrichment, but most ranked hit lists contain a significant proportion of false positives. Hitlists should be scaled to 1-5% of the compounds in the virtual library screened. In many real world situations, the computational chemist is being asked to choose lists of compounds representing 0.1% or less of the compounds screened (e.g., the best 100 of 100,000 compounds). Typically, VS methods have been validated considering 1%, 5%, or 10% of the total number of compounds in the VS collection. By following up on more compounds, one increases the probability of impact from VS. [Pg.117]

At the completion of a primary screening of a compound library, a collection of hits will be identified that meet or exceed the inhibition percentage cutoff for hit declaration (as described above). The next step is to ensure the validity of these primary screening results through a series of experimental procedures aimed at addressing two aspects of hit validation hit confirmation and hit verification. [Pg.105]

The analysis of chemicals by reference to a set of library mass spectra was facilitated by the establishment almost 40 years ago of databases such as the NIST/EPA/NIH reference library of electron impact mass spectra (http //www.nist.gov/srd/nistla.htm). Experimentally derived mass spectra are compared to spectra in the library, and the matches are graded by various algorithms. This comparison is valid because electron impact ionization requires that the sample be vaporized and thus isolated from its sampling history. [Pg.259]


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