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 […]

Publications

Are medicinal chemistry CRO complementing their technology with computational chemistry?

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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 […]

Scripts

RDKit conformation generation script

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Conformer generation is one of the first and most important steps in most ligand based experiments, particularly when the ligand’s 3D structure is unknown. For example, the quality of the conformers could affect the results of virtual screening experiments. At Pharmacelera we have written a python script to generate conformations with RDKit1, one of the […]