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Barreca et al screened for non-nucleoside reverse transcriptase inhibitors of HIV-1 by searching the Derwent World Drug Index (WDI) and the Chemicals Available for Purchase (CAP) databases with a Catalyst model generated by LigandScout. A Fit value cutoff of 3.0 and Lipinski filters, followed by docking, led to the selection of three compounds, two of which were commercially available. A search for available close analogues of all three compounds finally led to the purchase of six compounds, of which five were shown to be active. [Pg.102]

International Protein Index database for the species studied (available online at http //www.ebi.ac. uk/IPI) and its sequence-reversed version with the Mascot (Matrix Science, Boston, MA) search algorithm. Equivalent search software (Proteome Discoverer [Thermo Fisher Scientific], Protein Prospector [http //prospector.ucsf.edu/prospector/ mshome.htm], Phenyx [GeneBio, Geneva, Switzerland], XlTandem [http //www.thegpm.org/tandem/], etc.) may also be used. [Pg.26]

Mascot (Matrix Science) search algorithm and the International Protein Index (available online at http //www.ebi.ac.uk/IPI), or similar database. The search against the normal database combined with the corresponding reversed or randomized database is an excellent vahdation method for MS/MS searches of large data sets. [Pg.32]


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See also in sourсe #XX -- [ Pg.390 ]




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