Descriptor design

When building HTS screening collections, it has long been the practice not only to proactively select molecules for inclusion but also to deselect compounds that have undesirable properties. Typical deselection criteria are in silico derived chemical reactivity descriptors designed to remove compounds that might give an inappropriate mode of action or result in toxic events [6]. Other properties derived from the molecular... 

Group Descriptors, Designations, and Regression Generated Values for Aliphatic, Non-Hydrogen Bonding Compounds. 

Figure 2. Average aroma intensity differences from the blanched reference of broccoli puree, a, Samples are control, added peroxidase, added lipase, and added lyase. Aroma descriptors designated with shaded bars are statistically different from the blanched reference sample at p < 0.05. Continued on next page.

Overbreak (%) Rock descriptor Design descriptor Charge descriptor 0.713 3.21 2.228 2.763 4.07... 

CODESSA (Comprehensive Descriptors for Structures and Statistical Analysis) reports most of the descriptors designed by A. R. Katritzky, V. Lobanov, and M. Karelson (Eds.), University of Florida, Gainesville, EL, 1995. 

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