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    1. Biochemistry and Chemical Biology

    Immunomodulatory drug discovery from herbal medicines: Insights from organ-specific activity and xenobiotic defenses

    Jue Shi, Jui-Hsia Weng, Timothy J Mitchison
    Organ-selective drug action of traditional Chinese medicine that generates systemic immune mediators is proposed and reviewed as a novel mechanistic angle to develop new immunomodulatory drugs.
    1. Neuroscience
    2. Structural Biology and Molecular Biophysics

    Modulation of the Erwinia ligand-gated ion channel (ELIC) and the 5-HT3 receptor via a common vestibule site

    Marijke Brams, Cedric Govaerts ... Chris Ulens
    Development of nanobodies against a model pentameric ligand-gated ion channel demonstrates they can be functionally active as negative or positive allosteric modulators and offers opportunities for future drug development.
    1. Computational and Systems Biology
    2. Medicine

    A human-based multi-gene signature enables quantitative drug repurposing for metabolic disease

    James A Timmons, Andrew Anighoro ... Stuart M Phillips
    Optimising the use of transcriptomics enables screening of thousands of compounds and illustrates an approach that yields quantitative pharmacology at the single-gene and pathway level.
    1. Cancer Biology
    2. Structural Biology and Molecular Biophysics

    Dynamics of human protein kinase Aurora A linked to drug selectivity

    Warintra Pitsawong, Vanessa Buosi ... Dorothee Kern
    Slow conformational changes after drug binding rationalize selectivity, affinity and long on-target residence time for kinase inhibitors.
    1. Computational and Systems Biology
    2. Medicine

    Modeling osteoporosis to design and optimize pharmacological therapies comprising multiple drug types

    David J Jörg, Doris H Fuertinger ... Peter Kotanko
    A mathematical model of osteoporosis explains why the sequence of osteoporosis medications matters for short-term and long-term treatment success.
    1. Biochemistry and Chemical Biology
    2. Computational and Systems Biology

    Deep Batch Active Learning for Drug Discovery

    Michael Bailey, Saeed Moayedpour ... Sven Jager
    Revised
    Reviewed Preprint v2
    Updated
    • Valuable
    • Solid
    1. Cell Biology
    2. Computational and Systems Biology

    Development, calibration, and validation of a novel human ventricular myocyte model in health, disease, and drug block

    Jakub Tomek, Alfonso Bueno-Orovio ... Blanca Rodriguez
    A computer model of human cardiomyocyte was produced and validated on independent datasets, overcoming shortcomings of its predecessors, also yielding broadly relevant insights and results on major ionic currents.
    1. Biochemistry and Chemical Biology
    2. Neuroscience

    Neurotoxin-mediated potent activation of the axon degeneration regulator SARM1

    Andrea Loreto, Carlo Angeletti ... Michael P Coleman
    The identification of the mechanism of action of vacor, an environmental neurotoxin which causes neurodegeneration by activating the pro-degenerative enzyme SARM1, raises important questions on SARM1 as a mediator of environmental neurotoxicity and has implications for drug discovery.
    1. Microbiology and Infectious Disease

    Efficacy and mechanism of actions of cipargamin as an antibabesial drug candidate

    Hang Li, Shengwei Ji ... Xuenan Xuan
    Not revised
    Reviewed Preprint v1
    • Valuable
    • Convincing
    1. Structural Biology and Molecular Biophysics

    Differential impact of BTK active site inhibitors on the conformational state of full-length BTK

    Raji E Joseph, Neha Amatya ... Amy Andreotti
    The first-in-class kinase inhibitor, Ibrutinib, destabilizes its autoinhibited Bruton’s tyrosine kinase (BTK) target, and a remote resistance mutation causes global structural changes that activate BTK catalytic activity.