Diverse molecule

This rarity value is equated with the fraction of hits that would be returned by searching large database of diverse molecules with the full pharmacophore (all K features) or thi subset (with K—1 features) as appropriate. Labelling this fraction of hits as p(x) we nov define q x) as the fraction of the M active molecules (i.e. the molecules originally suppliet as input to the procedure) which match each of the K + possible classes. The overal configuration is scored using ... 

P450 monooxygenase structural adaptations for membrane binding and functional diversity. Molecules and Cells, 5, 121-131. 

The above discussion is not only appropriate to 1,2-difluoroethylene and 2-butene but to other systems as well. Indeed, the sigma orbital interaction patterns discussed above obtain in diverse molecules. These and other patterns, as well as the types of molecular systems to which they apply, are pictured in Scheme 1. 

This allows identification of the most structurally diverse molecules contained in a set of compounds [19]. In the present application, it allows one to eliminate compounds that are highly similar to those previously selected. 

Recently, hologram quantitative structure-activity relationship (HQSAR) was conducted by Moda et al. [63] on a series of structurally diverse molecules with known PPB. The best statistical model (n — 250, r2 = 0.91, and q2 — 0.72) was used to predict the PPB of 62 test set compounds, and the predicted values were in good agreement with the experimental results (ntest —62, q2 — 0.86, RMSEtest = 12%). It is indicated that this model used a much smaller data set than the VolSurf and Wang7s models. 

Porphyrins are chromophores, occurring in diverse molecules, such as hemoglobin and chlorophyll. They have a propensity to accumulate in tumors (81). Boronated porphyrins or their derivatives have great potential as boron carriers in boron neutron capture therapy (82). 

W.R. Schaffer (University of California, Berkeley) and colleagues have been investigating what are known as isoprenoids. These compounds are stiuctuially related lipophilic molecules that peifonn a wide variety of essential cellular functions, These lipids include such functionally diverse molecules as cholesterol, ubiquinone, dolichols. and chlorophyll, yet isoprenoids are derived from a common precursor, mevalonic add. These studies may lead to a better understanding of the Ras oncogenic proteins,... 

In recent years the domino-Knoevenagel-hetero-Diels-Alder reaction, developed in our group, has emerged as a powerful process that not only allows the efficient synthesis of complex compounds such as natural products starting from simple substrates but also permits the preparation of highly diverse molecules. 

As summarized below, this method can be used for the facile synthesis of a variety of amine derivatives, including many potentially bioactive and drug-like molecules. Also, the multicomponent nature of this process and the availability of a wide range of components allows the facile synthesis of large combinatorial libraries of diverse molecules [32, 33]. 

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