Biomedical Engineering Reference
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similarity using metrics such as the well-known Tanimoto coefficient [35]. Impor-
tantly, chemical reference spaces are not always designed for global similarity anal-
ysis. Rather, they can also be local in nature. For example, all possible three- or four-
point pharmacophore arrangements for predefined pharmacophore feature sets can
be calculated to constitute a reference space and stored in fingerprint format [36]. The
comparison of such pharmacophore fingerprints of test compounds then represents a
local similarity assessment that is confined to possible pharmacophore patterns.
15.4 SPECTRUM OF VIRTUAL SCREENING APPROACHES
Having discussed some of the principles and foundations of VS, the spectrum of
current VS approaches is described as illustrated in Figure 15.2. SBVS approaches
include primarily docking techniques and structure-based pharmacophore models
FIGURE 15.2 Virtual screening approaches. Major categories of SBVS and LBVS method-
ologies are illustrated.
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