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  • Essentials for Reproducibility

    Reproducibility of results is imperative for a sound research project. However, in computational research, especially in academic environments, we often overlook the reproducibility factor and does not put enough effort into establishing essential environments and workflows early on in the project lifecycle. Readers are often expected to figure things out themselves from the minimal information in the methods section if...

  • Structure, Function and Dynamics in Acyl Carrier Proteins

    Abstract

    Carrier proteins are four-helix bundles that covalently hold metabolites and secondary metabolites, such as fatty acids, polyketides and non-ribosomal peptides. These proteins mediate the production of many pharmaceutically important compounds including antibiotics and anticancer agents. Acyl carrier proteins (ACPs) can be found as part of a multi-domain polypeptide (Type I ACPs), or as part of a multiprotein complex (Type...

  • One Year of Doing Data Science & Deep Learning

    For the past year, I have been doing data science (DS) & deep learning (DL) to understand drug bioactivation, toxicity and their implications on drug-induced liver injuries (DILI). I come from a background of molecular modeling which is a computational approach to analyse molecules, but I would not consider it to be DS or DL. Since, DS and DL were...