Category Archives: Uncategorized

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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Pharmacelera Awarded Horizonte PYME Grant

After receiving the Seal-Of-Excellence from the European Union SME Instrument program under the umbrella of the H2020 framework, Pharmacelera has been awarded an Horizonte Pyme grant from the Spanish Ministry of Economy and Competitiveness (Ministerio de Economía y Competitividad, agreement SME-2016-0854-10). “This grant will boost the development of our computing platform in the cloud to…
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