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Redundant chemical diversity

In the context of general screening, computational library design involves the selection of a subset of compounds that are optimally diverse and representative of available classes of compounds, leading to a non-redundant chemical library for biological testing. Methods reported in the literature include... [Pg.380]

Chemical Diversity The unrelatedness of a set of, for example, building blocks or members of a combinatorial library, as measured by their properties such as atom connectivity, physical properties, computational measurements, or bioactivity. Diverse chemical libraries are widely and evenly dispersed in the multidimensional property space. Chemical diversity has two major elements, redundancy and coverage. [Pg.206]

Fig. 4. Chemical diversity is calculated as the fraction of compounds in a library that singly occupy cells in chemical space, and is shown here for an optimized library of 2000 compounds (a 10 x 20 x 10 combinatorial library) selected by MapMaker (left bar), and for the average of three 2000-member combinatorial libraries formed by selecting reagents at random. The optimized library has a nearly optimal diversity score of 1, whereas picking reagents without optimization would result in about half the screening efficiency, or about half the information (about 50% of the compounds in the random libraries occupy redundant cells). Fig. 4. Chemical diversity is calculated as the fraction of compounds in a library that singly occupy cells in chemical space, and is shown here for an optimized library of 2000 compounds (a 10 x 20 x 10 combinatorial library) selected by MapMaker (left bar), and for the average of three 2000-member combinatorial libraries formed by selecting reagents at random. The optimized library has a nearly optimal diversity score of 1, whereas picking reagents without optimization would result in about half the screening efficiency, or about half the information (about 50% of the compounds in the random libraries occupy redundant cells).
Defence in depth is also assured by redundant and diverse barriers to the release of radionuclides in combination with provisions to assure the integrity of the barriers. Redundant barriers to control release of radionuclides include the following (relative effectiveness of individual barriers varies depending on the chemical and physical properties of radionuclides) ... [Pg.466]

If one considers combinations of possible modification of the chemical structure, it may be assumed that there are more than 1000 individual structures which may occur in planta (Dinan et al, 1999). Many of the modifications found in phyfoecdysferoids are also found in ofher classes of plant triterpenoids (e.g. BRs, sterols). This fact raises the possibility that enzymes of the biosynthetic pathways may be common to plants producing these various classes of mefabolifes. A lack of specificify of fhese enzymes may cause the generation of many diverse mefabolifes or biosynthetic products without massive genetic redundancy of fhe corresponding enzymes involved. [Pg.342]

Siegel MR, Bush LP. Defensive chemicals in grass-fungal endophyte associations. In Romeo JT, Saunders JA, Barbosa P, eds. Phytochemical Diversity and Redundancy in Ecological Interactions. Recent Advances in Phytochemistry. Vol. 30. New York Plenum Press, 1996, pp 81-119. [Pg.570]

LINDROTH, R.L., HWANG, S.-Y., Diversity, redundancy, and multiplicity in chemical defense systems of aspen, in Phytochemical Diversity and Redundancy in Ecological Interactions (J.A. Saunders J.T. Romeo, P. Barbosa, eds.). Plenum, New York. 1996, pp. 25-56... [Pg.136]

A. Because each molecule is processed only once to produce the centroid fingerprint, the method is fast and applicable to very large databases. But although such methods scaled well (order N), the diversity measures were not well behaved. For example, the addition of a redundant molecule in chemical space (a molecule with the same similarity relationship to other molecules in the set as an existing molecule) could cause the diversity measure to either increase... [Pg.372]


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