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GOLD docking

CoX-2 Maybridge database (12.5 K) Catalyst search followed by GOLD docking 5 hits of 8 tested [113]... [Pg.101]

The scaffold 2 was confirmed by GOLD docking to have a binding mode which is similar to 1. Besides, the carboxyl group on 2 picks up additional interaction with side chain of Lys 533 and can be further functionalized to explore more space in the pocket (Figs. 9.6 and 9.7). [Pg.182]

Figure 15.7 Top ROC curve obtained when carrying out GOLD docking of hH3R actives against a library of randomly selected compounds from the WDI and MDB. ROC curves are obtained by plotting the sensitivity (Se) versus the specificity (Sp) of a VS experiment. Sensitivity is the percentage oftruly active compounds selected from the VS workflow and is calculated by dividing the number of true positives by the sum of true positives and false negatives. Specificity, on the... Figure 15.7 Top ROC curve obtained when carrying out GOLD docking of hH3R actives against a library of randomly selected compounds from the WDI and MDB. ROC curves are obtained by plotting the sensitivity (Se) versus the specificity (Sp) of a VS experiment. Sensitivity is the percentage oftruly active compounds selected from the VS workflow and is calculated by dividing the number of true positives by the sum of true positives and false negatives. Specificity, on the...
The calculation of the binding affinity with con.sidcration of all tbc.se effects for virtual screening is not possible. In order to circumvent thus difficulty, scoring functions arc used instead, c.g., the Liidi scoring function [80, or consensus scoring functions derived from FlevX score, DOCK score, GOLD score, ChemScore, or PMF score [81 ]. [Pg.611]

GOLD Genetic Optimisation of Ligand Docking CCDC WWW. cede. cam. ac.uk... [Pg.34]

Other docking algorithms such as Glide [33], Dock [34] and GOLD [35] have also been used to predict the site of metabolism, and a recent study compared the performance of multiple algorithms in the field of cytochrome P450s [36],... [Pg.252]

Campbell SJ, Gold ND, Jackson RM, et al. ligand binding functional site location, similarity and docking. Curr Opin Struct Biol 2003 13 389-95. [Pg.77]

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See also in sourсe #XX -- [ Pg.100 , Pg.108 ]



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