Roaming through natural products space with JChem & KNIME

presentation · 4 years ago
by Jasna Klicic Badoux (Nestlé)
Calculator Plugins (logP logD pKa etc...)

Following our quest to reveal and demonstrate the link between nutrition and health at the molecular level we are looking for chemical substances occurring in nature that are pharmacologically active, i.e. natural bioactives. With that goal in mind, we are establishing a screening library based on natural products. Here we discuss how chemical space of natural products differs from that of typical drug-like molecules and different strategies to select natural products subsets for screening on biochemical assays. Along we demonstrate the powerful combination of JChem and KNIME when it comes to manipulations and analysis of molecular libraries.

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