Fragment-based virtual screening

ADME Absorption, distribution, metabolism, excretion FBVS Fragment-based virtual screening... 

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... 

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. 

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. 

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

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