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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Structure-Based Drug Design and Synthesis of PI3K[alpha]-Selective Inhibitor (PF-06843195)
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Design, Synthesis, and Structural Characterization of Lysine Covalent BH3 Peptides Targeting Mcl-1
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Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain
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Discovery of N -((3 R ,4 R )-4-Fluoro-1-(6-((3-methoxy-1-methyl-1 H -pyrazol-4-yl)amino)-9-methyl-9 H -purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR
Abstract not provided
Structure-Based Rational Design of Two Enhanced Bacterial Lipocalin Blc Tags for Protein-PAINT Super
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Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis
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Design, Synthesis, and Structural Evaluation of Acetylated Phenylthioketone Inhibitors of HDAC10
Not provided.
Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design
In an effort to develop a novel therapeutic agent aimed at addressing the unmet need of patients with osteoarthritis pain, we set out to develop an inhibitor for autotaxin with excellent potency and physical properties to allow for the clinical investigation of autotaxin-induced nociceptive and neuropathic pain. An initial hit identification campaign led to an aminopyrimidine series with an autotaxin IC 50 of 500 nM. X-ray crystallography enabled the optimization to a lead compound that demonstrated favorable potency (IC 50 = 2 nM), PK properties, and a robust PK/PD relationship.
Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis
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Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design
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Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design
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Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design
Abstract not provided
Cyclic peptide structure prediction and design using AlphaFold2
Not provided.
Cryo-EM structure and inhibitor design of human IAPP (amylin) fibrils
Not provided.
Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a nov
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