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Fragment-based virtual screening

ADME Absorption, distribution, metabolism, excretion FBVS Fragment-based virtual screening... [Pg.86]

Perez-Pineiro et al. [92] reported the implementation of a sequential computational approach for virtual screening to identify inhibitors of trypanothione reductase (TryR). Their workflow combines a 2D similarity-based virtual screening using a fragment-based Bayesian model with docking into the X-ray structure of TryR from Trypanosoma cruzi employing Autodock [93]. The 2D model significantly reduced... [Pg.332]

Arif SM, Holiday JD, Willett P. Analysis and use of fragment-occurrence data in similarity-based virtual screening. J Comput Aided Mol Des 2009 23 6655-668. [Pg.394]

As the availability of crystal structures increased in the early 1990s, a number of experimental and computational methods were developed to use the structure of the protein target as a route to discover novel hit compounds. The methods include de novo design, virtual screening, and fragment-based discovery. These developments are covered in more detail in the later chapters of this book, but their main features can be summarized as follows. [Pg.284]

Keywords VS, Virtual Screening, Lead discovery, lead, HTS, Pharmacophore-Based, Structure-Based, Fragment-based, Ligand-based, Docking, Scoring, hybrid workflows, VS strategy, Benchmarking VS... [Pg.85]


See other pages where Fragment-based virtual screening is mentioned: [Pg.86]    [Pg.112]    [Pg.97]    [Pg.76]    [Pg.258]    [Pg.86]    [Pg.112]    [Pg.97]    [Pg.76]    [Pg.258]    [Pg.397]    [Pg.97]    [Pg.97]    [Pg.134]    [Pg.113]    [Pg.371]    [Pg.13]    [Pg.19]    [Pg.56]    [Pg.275]    [Pg.275]    [Pg.325]    [Pg.41]    [Pg.61]    [Pg.211]    [Pg.98]    [Pg.119]    [Pg.3]    [Pg.24]    [Pg.68]    [Pg.338]    [Pg.540]    [Pg.27]    [Pg.84]    [Pg.325]    [Pg.368]    [Pg.194]    [Pg.69]    [Pg.187]    [Pg.172]    [Pg.74]    [Pg.57]    [Pg.392]    [Pg.413]    [Pg.22]    [Pg.56]    [Pg.143]   
See also in sourсe #XX -- [ Pg.112 ]




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Base fragments

Based Screens

Fragment screens

Fragment-Based Approaches in Virtual Screening

Fragment-based

Fragment-based screening

Screen virtual

Screening Fragment

Screening virtual

Virtual fragment screening

Virtual fragment-based

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