Andreas Verras

Structure-Based Drug Design of Quinoline CYP8B1 Inhibitors for the Potential Treatment of Metabolic Disease

Amy Bittner McCracken, Derun Li, John P. Caldwell, Claire Lankin et autres

Abstract CYP8B1 has been identified as a potential target for the treatment of metabolic diseases, such as nonalcoholic fatty liver disease (NAFLD) and type 2 diabetes (T2D). CYP8B1 enzyme inhibitor 1 was discovered from a high-throughput screen of our compound collection; however, …

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Structure-Based Discovery of Imidazo[4,5- c ]pyridine SARM1 Modulators Showing Paradoxical Activation

Steven K. Albanese, Brittany E. Hopkins, Andrea Olland, Alexis Fairman et autres

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Accelerating Lead Optimization away from Anti-Targets: Navigating the Structural Complexity of Promiscuous ADMET Proteins

Howook Hwang, Mee Shelley, Andrew Placzek, Kevin R. DeMarco et autres

The development of a small-molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose translational risk. These anti-targets, often referred to …

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Structurally Enabling ADMET Anti-Targets via Induced Fit Docking and Free Energy Perturbation

Howook Hwang, Mee Shelley, Andrew Placzek, Kevin R. DeMarco et autres

The development of a small-molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose translational risk. These anti-targets, often referred to …

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Structurally Enabling ADMET Anti-Targets via Induced Fit Docking and Free Energy Perturbation

Howook Hwang, Mee Shelley, Andrew Placzek, Kevin R. DeMarco et autres

The development of a small-molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose translational risk. These anti-targets, often referred to …

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1977P SGR-5573 is a potent, selective, brain-penetrant inhibitor of osimertinib-resistant EGFR variants

K. Amberg-Johnson, Jiajun Xu, Hooman Izadi, Raghuraman Kannan et autres

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Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using an In Silico Enabled Drug Discovery Platform

Hideyuki Igawa, Zef A. Könst, Éric Therrien, Mee Shelley et autres

Despite the success of first, second, and third generation epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) for non-small cell lung cancer with classical EGFR mutations (L858R or Exon 19 deletions), disease progression occurs due to the acquisition of T790M and …

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EP.12A.01 Preclinical Characterization of a Potent, Selective, Brain-Penetrant Inhibitor of Osimertinib-Resistant EGFR Variants

K. Amberg-Johnson, Jiajun Xu, Hooman Izadi, Raghuraman Kannan et autres

Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using in silico Enabled Drug Discovery Platform

Hideyuki Igawa, Zef A. Könst, Éric Therrien, Mee Shelley et autres

Despite the success of first, second and third generation epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) in treatment of non-small cell lung cancer (NSCLC) with classical EGFR mutations (L858R or Exon 19 deletions), disease progression often occurs due to the …

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Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using in silico Enabled Drug Discovery Platform

Hideyuki Igawa, Zef Konst, Éric Therrien, Mee Shelley et autres

Despite the success of first, second and third generation epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) in treatment of non-small cell lung cancer (NSCLC) with classical EGFR mutations (L858R or Exon 19 deletions), disease progression often occurs due to the …

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Discovery and characterization of novel inhibitors of CTP synthase 1 (CTPS1) for the treatment of autoimmune and inflammatory disease

Joshua McElwee, Neelu Kaila, Samantha Carreiro, Sheetal Kumar et autres

Abstract The de novo pyrimidine biosynthetic pathway is an inducible cellular program which allows the rapid synthesis of pyrimidine nucleotides in proliferating cells, and the final rate-limiting step is catalyzed by cytidine triphosphate synthase (CTPS1 or CTPS2). A CTPS1 loss-of-function mutation in …

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Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1α

Victor W. Mak, Akash M. Patel, Rose Yen, Jennifer Hanisak et autres

Activation of PKG1α is a compelling strategy for the treatment of cardiovascular diseases. As the main effector of cyclic guanosine monophosphate (cGMP), activation of PKG1α induces smooth muscle relaxation in blood vessels, lowers pulmonary blood pressure, prevents platelet aggregation, and protects against …

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