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Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
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Novel, Self-Assembling Dimeric Inhibitors of Human ‘ Tryptase
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High throughput evaluation of macrocyclization strategies for conformer stabilization
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In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
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Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
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Adverse Drug Reactions Triggered by’the Common HLA-B*57:01 Variant: A Molecular Docking Study
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Relative Binding Free Energy Calculations Applied to Protein Homology Models
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AutoQSAR: An Automated Machine Learning Tool for Best-Practice QSAR Modeling
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Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
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The marine-derived sipholenol A-4-O-3-,4–dichlorobenzoate inhibits breast cancer growth and motility in vitro and in vivo through the suppression of Brk and FAK signaling
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Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
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