Publications by authors named "Leah Frye"

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Discovery of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 Main Protease through Computer-Aided Drug Design.
Atsutoshi Okabe, Daniel W Carney, Michiko Tawada, Thamina Akther, Jumpei Aida, Leah Frye

J Med Chem· October 2025

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The Effects of Health Information Technology on Quality of Care in Emergency Departments: A Systematic Review.
Clemens Scott Kruse, Michael Mileski, Brooke Herzog, Leah M Frye, Jackson R Spencer

Health Sci Rep· July 2025

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Exploiting Solvent Exposed Salt-Bridge Interactions for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations.
Abba E Leffler, Evelyne M Houang, Felicia Gray, Andrew T Placzek, Anatoly M Ruvinsky, Leah L Frye

ACS Med Chem Lett· March 2025

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Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Daniel W Carney, Abba E Leffler, Jeffrey A Bell, Asela S Chandrasinghe, Cecilia Cheng, Leah L Frye

Bioorg Med Chem· April 2024

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Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.
Haifeng Tang, Kristian Jensen, Evelyne Houang, Fiona M McRobb, Sathesh Bhat, Leah Frye

J Med Chem· May 2022

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From computer-aided drug discovery to computer-driven drug discovery.
Leah Frye, Sathesh Bhat, Karen Akinsanya, Robert Abel

Drug Discov Today Technol· December 2021

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Facilitators and Barriers Surrounding the Role of Administration in Employee Job Satisfaction in Long-Term Care Facilities: A Systematic Review.
Kimberly Lee, Michael Mileski, Joanna Fohn, Leah Frye, Lisa Brooks

Healthcare (Basel)· September 2020

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Accelerating drug discovery through tight integration of expert molecular design and predictive scoring.
Robert Abel, Sayan Mondal, Craig Masse, Jeremy Greenwood, Geraldine Harriman, Leah Frye

Curr Opin Struct Biol· April 2017

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Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Lingle Wang, Yujie Wu, Yuqing Deng, Byungchan Kim, Levi Pierce, Leah Frye

J Am Chem Soc· February 2015

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Locating a plausible binding site for an open-channel blocker, GlyH-101, in the pore of the cystic fibrosis transmembrane conductance regulator.
Yohei Norimatsu, Anthony Ivetac, Christopher Alexander, Nicolette O'Donnell, Leah Frye

Mol Pharmacol· December 2012

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Structure-based identification and neutralization mechanism of tyrosine sulfate mimetics that inhibit HIV-1 entry.
Priyamvada Acharya, Cajetan Dogo-Isonagie, Judith M LaLonde, Son N Lam, George J Leslie, Leah L Frye

ACS Chem Biol· October 2011

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Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules.
John C Shelley, Anuradha Cholleti, Leah L Frye, Jeremy R Greenwood, Mathew R Timlin

J Comput Aided Mol Des· December 2007

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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.
Richard A Friesner, Robert B Murphy, Matthew P Repasky, Leah L Frye, Jeremy R Greenwood

J Med Chem· October 2006

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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.
Thomas A Halgren, Robert B Murphy, Richard A Friesner, Hege S Beard, Leah L Frye

J Med Chem· March 2004

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Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors.
Yancey D Ward, David S Thomson, Leah L Frye, Charles L Cywin, Tina Morwick

J Med Chem· December 2002

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