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    Article

    Fine tuning for success in structure-based virtual screening

    Structure-based virtual screening plays a significant role in drug-discovery. The method virtually docks millions of compounds from corporate or public libraries into a binding site of a disease-related protei...

    Emilie Pihan, Martin Kotev, Obdulia Rabal… in Journal of Computer-Aided Molecular Design (2021)

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    Modeling and Deorphanization of Orphan GPCRs

    Despite tremendous efforts, approximately 120 GPCRs remain orphan. Their physiological functions and their potential roles in diseases are poorly understood. Orphan GPCRs are extremely important because they m...

    Constantino Diaz, Patricia Angelloz-Nicoud… in Computational Methods for GPCR Drug Discov… (2018)

  3. Article

    Computational and biophysical approaches to protein–protein interaction inhibition of Plasmodium falciparum AMA1/RON2 complex

    Invasion of the red blood cell by Plasmodium falciparum parasites requires formation of an electron dense circumferential ring called the Moving Junction (MJ). The MJ is anchored by a high affinity complex of two...

    Emilie Pihan, Roberto F. Delgadillo… in Journal of Computer-Aided Molecular Design (2015)

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