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

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,…
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Bosch i Gimpera Foundation Award

Professor Javier Luque (h-index of 66), Pharmacelera’s Scientific Director, has received the 10th edition award from the Boschi Gimpera Foundation for his technology transfer efforts from the University of Barcelona to Pharmacelera. Professor Luque has supervised the use of molecular models based on Quantum-Mechanics (QM) computations derived from more than 20 years of research for…
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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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Are medicinal chemistry CRO complementing their technology with computational chemistry?

Computational chemistry has been embraced by drug discovery as a key complementary technology to medicinal and organic chemistry [1]. For instance, several big pharmaceutical companies arrange research divisions into smaller groups of cross-disciplinary researchers including computational chemists as primary stakeholders operating in a biotech environment [2]. Medicinal chemistry CROs and computational chemistry What is the…
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