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Description: Fragment–based drug discovery (FBDD) is a new paradigm in drug discovery that utilizes very small molecules – fragments of larger molecules. It is a faster, cheaper, smarter way to do drug discovery, as shown by the number of pharmaceutical companies that have embraced this approach and the biotechnology companies who use fragments as their(More)
The method of conserved core substructure matching (CSM) for the overlay of protein-ligand complexes is described. The method relies upon distance geometry to align structurally similar substructures without regard to sequence similarity onto substructures from a reference protein empirically selected to include key determinants of binding site location and(More)
PVP-Hypericin is a potent photosensitizer for photodynamic diagnosis and therapy (PDD and PDT) that accumulates specifically in cancer lesions. Although the photodynamic efficacy of PVP-Hypericin has been proven previously, the mechanisms involved in the preferential distribution of the photosensitizer in cancer cells are not yet fully understood. Insights(More)
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