Screening structure-based

Structure-based clustering is used to group related compounds for the purpose of HTS data analysis, identification of SAR series, and detection of potential outliers (Engels et al., 2002). In one example, researchers at GNF reported a statistical approach to dynamically score each scaffold family (obtained by prior clustering of screened structures) based on family members HTS activities. This method identifies compounds that share structural similarities and similarly high HTS activities it yielded greatly improved confirmation rates compared to using a static (scaffold-independent) activity cut-off (Yan et al., 2005). 

Both ligand- and structure-based methods can be applied in virtual screening. An example of a workflow chart for virtual screening is depicted in Figure 10,4-3. 

Table 10.4-5. Recent successes of structure-based virtual screening approaches.

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

PF1BVS Pharmacophore-based virtual screening SBVS (Protein) Structure-based virtual screening... 

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