Kira A. Armacost

Discovery of Broad-Spectrum Herpes Antiviral Oxazolidinone Amide Derivatives and Their Structure–Activity Relationships

Michael A. Plotkin, Marc A. Labroli, Jeffrey W. Schubert, Anthony W. Shaw et autres

Herpesvirus infections are ubiquitous, with over 95% of the adult population infected by at least one strain. While most of these infections resolve without treatment in healthy individuals, they can cause significant morbidity and mortality in immunocompromised, stem cell, or organ transplant …

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Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK Experiences

Emile P. Chen, Robert W. Bondi, Carolyn Zhang, Daniel J. Price et autres

Many critical decisions faced in early discovery require a thorough understanding of the dynamic behavior of pharmacological pathways following target engagement. From fundamental decisions on the optimal target to pursue and the ultimate drug product profile (combination of modality, potency, and compound …

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Preface

Kira A. Armacost

ADVERTISEMENT RETURN TO BOOKPREVChapterNEXTPrefaceKira A. ArmacostKira A. Armacost GlaxoSmithKline plc 1250 South Collegeville Road Collegeville, Pennsylvania 19426, United States More by Kira A. ArmacostDOI: 10.1021/bk-2021-1397.pr001 This publication is free to access through this site. Learn MorePublication Date (Web):November 19, 2021Publication History Published …

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Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going

Kira A. Armacost, Eric C. Gladstone, David C. Thompson

The application of rigorous free energy methodologies to the field of drug discovery is a complex interplay between the description of the methodology in the form of a software (as provided by academic or commercial vendors), and the use of the software …

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Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase

Robert P. Hayes, Mee Ra Heo, Mark M. Mason, John C. Reid et autres

All herpesviruses encode a conserved DNA polymerase that is required for viral genome replication and serves as an important therapeutic target. Currently available herpesvirus therapies include nucleoside and non-nucleoside inhibitors (NNI) that target the DNA-bound state of herpesvirus polymerase and block replication. …

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Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation

Chuan Hong, Noel J. Byrne, Beata Zamlynny, Srivanya Tummala et autres

Abstract Narcolepsy type 1 (NT1) is a chronic neurological disorder that impairs the brain’s ability to control sleep-wake cycles. Current therapies are limited to the management of symptoms with modest effectiveness and substantial adverse effects. Agonists of the orexin receptor 2 (OX2R) …

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(Supplemental Information) Free Energy Methods in Drug Discovery: “It will be the most important field in computational chemistry.”

David C. Thompson, Kira A. Armacost, Eric C. Gladstone

Supplemental Information to accompany the contribution "Free Energy Methods in Drug Discovery: “It will be the most important field in computational chemistry.”" Consisting of : S1 - Survey vehicleS2 - Email communicationS3 - Small group session rubric

Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1

Chuan Hong, Noel J. Byrne, Beata Zamlynny, Srivanya Tummala et autres

Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB)

Chun‐Gu Hong, Noel J. Byrne, Beata Zamlynny, Srivanya Tummala et autres

Exploring Novel Directions in Free Energy Calculations

Kira A. Armacost, Sereina Riniker, Zoe Cournia

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTExploring Novel Directions in Free Energy CalculationsKira A. Armacost*Kira A. ArmacostComputational and Structural Chemistry, MRL, Merck & Co., Inc. West Point, Pennsylvania 19486, United States*Email: [email protected] (K.A.A.).More by Kira A. Armacosthttp://orcid.org/0000-0001-9322-7981, Sereina Riniker*Sereina RinikerLaboratory of Physical Chemistry, ETH …

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Novel Directions in Free Energy Methods and Applications

Kira A. Armacost, Sereina Riniker, Zoe Cournia

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTNovel Directions in Free Energy Methods and ApplicationsKira A. Armacost*Kira A. ArmacostComputational and Structural Chemistry, MRL, Merck & Co., Inc. West Point, Pennsylvania 19486, United States*E-mail: [email protected] (K.A.).More by Kira A. Armacosthttp://orcid.org/0000-0001-9322-7981, Sereina Riniker*Sereina RinikerLaboratory of Physical Chemistry, …

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Women Make COMP: Mentoring the Next Generation of Women in Computational Chemistry

Giulia Palermo, Kira A. Armacost, Maria C. Nagan

The Women Make COMP symposium (258th American Chemical Society Meeting) aims at inspiring, motivating, and supporting young women in computational and theoretical chemistry. As a role model of the event, Ada Lovelace (1815-1852) was an English mathematician and writer, known for having …

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