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Cheminformatics approaches to structure based virtual screening : methodology development and applications

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Figure

Figure 2.1a.2: The novel GSK antibiotic series target bacterial topoisomerase IIA (DNA  gyrase and topo IV)
Figure 2.1a.5: The workflow of efflux model building, validation, and virtual screening.
Figure 2.1a.6: The pFP descriptor calculation. For each compound, multiple conformers are  generated, each of which is assigned
Figure 2.1b.1: The workflow of QSAR model building, validation, and virtual screening as  applied to the AmpC beta-lactamase dataset of 21 inhibitors and 80 non-binding decoys
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