Hybrid workflows

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

In this section, a number of case studies (Table 5) in which different types of VS methods are combined into a hybrid workflow. Often these combine a fast, ligand or pharmacophore-based method with a later docking method. The latter is useful at the inspection stage as it allows the molecule to be reviewed within the context of the protein binding site. A poor binding pose can be an indicator of a poor fit. Furthermore, possible interactions outside the scope of the molecules used to train the ligand-based method can be identified. 

Array technologies require a workflow of activities, including the production of the probes, labeling and hybridization of the target, data extraction from fluorescent images, and subsequent storage and mining of the collected data. 

Fig.1 Illustration of the workflow for the production of 3 -RACE high throughput sequencing samples. Each nucleic acid moiety (mRNA, cDNA, etc.) is labeled at the left at its first occurrence in the workflow. The sequence details for the 3 end of reverse transcriptase primer that is responsible for hybridizing to the poly(A) tract of the mRNA, and for anchoring the primer to the mRNA-poly(A) junction, is shown as an extension of the reverse transcription primer. Protocol steps associated with the illustrated workflow are indicated in the respective text boxes. Bulk cDNA indicates the complete collection of cDNAs synthesized at the outset. Gene-specific cDNA indicates the results of asymmetric amplification using a gene-specific primer. As illustrated, the transition or conversion of bulk to gene-specific products is accomplished by the manipulations described in Subheadings 3.2 and 3.3...

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