about
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Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-LactamaseZINC--a free database of commercially available compounds for virtual screeningComplementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain InhibitorsIncreasing Chemical Space Coverage by Combining Empirical and Computational Fragment ScreensCovalent docking of large libraries for the discovery of chemical probesLigand pose and orientational sampling in molecular dockingRelating protein pharmacology by ligand chemistryBenchmarking sets for molecular dockingDocking Screens for Novel Ligands Conferring New Biology.Ligand discovery from a dopamine D3 receptor homology model and crystal structureHere be dragons: docking and screening in an uncharted region of chemical spaceStructure-based discovery of beta2-adrenergic receptor ligands.Quantifying biogenic bias in screening libraries.Molecular docking screens using comparative models of proteinsStructure-based discovery of A2A adenosine receptor ligands.Lead discovery using molecular docking.Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET.Statistical potential for modeling and ranking of protein-ligand interactionsIdentification of Novel Smoothened Ligands Using Structure-Based Docking.Structure-based discovery of antagonists of nuclear receptor LRH-1.Quantifying the relationships among drug classesDocking and chemoinformatic screens for new ligands and targets.Leveraging Colloidal Aggregation for Drug-Rich Nanoparticle Formulations.Internal Structure and Preferential Protein Binding of Colloidal Aggregates.D4 dopamine receptor high-resolution structures enable the discovery of selective agonists.A New Spin on Antibody-Drug Conjugates: Trastuzumab-Fulvestrant Colloidal Drug Aggregates Target HER2-Positive Cells.Structure-Based Design and Discovery of New M2 Receptor Agonists.Prediction of enzymatic pathways by integrative pathway mapping.Colloidal Drug Aggregate Stability in High Serum Conditions and Pharmacokinetic ConsequenceVirtual discovery of melatonin receptor ligands to modulate circadian rhythmsDiscovery of Lysine-Targeted eIF4E Inhibitors through Covalent DockingProtein Stability Effects in Aggregate-Based Enzyme InhibitionA SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-RepurposingStructural identification of a hotspot on CFTR for potentiationInteractions of Oral Molecular Excipients with Breast Cancer Resistance Protein, BCRPTriggered Release Enhances the Cytotoxicity of Stable Colloidal Drug AggregatesAn allosteric modulator binds to a conformational hub in the β2 adrenergic receptor
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hulumtues
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Brian K Shoichet
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Brian K Shoichet
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Brian K. Shoichet
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Brian K. Shoichet
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Brian K Shoichet
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Brian K Shoichet
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Brian K. Shoichet
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Shoichet BK
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Brian K Shoichet
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Brian K Shoichet
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Brian K. Shoichet
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Brian K. Shoichet
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