Partnerships

PharmScreen for Knime

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We are happy to announce that PharmScreen, our virtual screening tool is available for Knime. Knime is a free open-source platform that uses a modular pipeline concept for data analytics, reporting and integration. Knime links different open-source and third-party nodes and workflows, allowing the connection of different tools and methods for the analysis of different […]

Science

Measuring Virtual Screening Accuracy

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Virtual Screening (VS) is a core in-silico technology in medicinal and computational chemistry. Several tools have been developed to exploit protein structures or collections of compounds to provide a quick and economical method for the discovery of novel active compounds. Hence, the comparative evaluation of VS algorithms becomes a fundamental exercise to assess the applicability […]

Publications

Are you considering tautomerism, ionization and chirality when identifying new hits?

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Tautomerism, ionization and chirality are important factors to consider when building a compound library or when finding new hits. Tautomerism and ionization The interactions between a ligand and a target protein can be significantly affected as a result of tautomerism and ionization, potentially having a direct impact when identifying new hits for a given receptor. Hence, […]

Science

Alignment of PIM-1 Inhibitors with PharmScreen

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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 […]