Category Archives: Science

Fragment Based Drug Design and Field-Based Technology

Image obtained from Advances in Fragment-Based Drug Discovery by  Laura Elizabeth Mason Fragment-Based Drug Design (FBDD) is becoming a useful strategy for hit to lead optimization in drug discovery. In the last years, some compounds derived from such methodology have progressed into clinical trials and it is estimated that this trend will increase in a…
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Alignment of PIM-1 Inhibitors with PharmScreen

Pim-1 is an oncogene-encoded serine/threonine kinase. Originally identified in Maloney murine leukaemia, it is involved in several cellular functions associated with survival an proliferation which confers a selective advantage during tumorigenesis [1,2]. Given this implication, it has been used as a cancer drug target [3]. IYZ and LY2 are two bioactive inhibitors of Pim-1. The…
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Ligand-based or structure-based virtual screening?

Virtual screening is a well-known approach in drug discovery projects to find new leads in virtual libraries of small molecules, but it is not clear which of the existing techniques is better. Ligand-based tools are characterized by their speed but do not take into account the receptor while structure-based tools model ligand-receptor interactions but are…
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Multi-reference strategy

This image shows a successful small-molecule alignment using a multi-reference strategy on a set of D2/D4 inhibitors. As it can be observed, using two references on a set of 41 D2/D4 inhibitors with different chemical structures, the number of compounds properly superposed significantly increases (Fig. C and F) in comparison to the results obtained using…
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