Publications by authors named "Gregory L Warren"

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The impossible made possible through the use of New Approach Methodologies: Dermal safety assessment of potential insect repellent or insecticidal active ingredients using a high-throughput approach to the Skin Irritation Test (OECD TG 439).
Huang Huang, Jacob N Sanders, Gregory L Warren, Andrew Patron, Anna Ninobla

Altern Lab Anim· December 2025

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Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1].
David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, John D Chodera, Antonia S J S Mey, Gregory L Warren

Living J Comput Mol Sci· August 2022

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Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations.
Nathan M Lim, Meghan Osato, Gregory L Warren, David L Mobley

J Chem Theory Comput· April 2020

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Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations.
Michael E Wall, Gaetano Calabró, Christopher I Bayly, David L Mobley, Gregory L Warren

J Am Chem Soc· March 2019

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Improved ligand geometries in crystallographic refinement using AFITT in PHENIX.
Pawel A Janowski, Nigel W Moriarty, Brian P Kelley, David A Case, Darrin M York, Gregory L Warren

Acta Crystallogr D Struct Biol· September 2016

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Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.
Paul D Adams, Kathleen Aertgeerts, Cary Bauer, Jeffrey A Bell, Helen M Berman, Gregory L Warren

Structure· April 2016

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POSIT: Flexible Shape-Guided Docking For Pose Prediction.
Brian P Kelley, Scott P Brown, Gregory L Warren, Steven W Muchmore

J Chem Inf Model· August 2015

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The application of statistical methods to cognate docking: a path forward?
Paul C D Hawkins, Brian P Kelley, Gregory L Warren

J Chem Inf Model· May 2014

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Essential considerations for using protein-ligand structures in drug discovery.
Gregory L Warren, Thanh D Do, Brian P Kelley, Anthony Nicholls, Stephen D Warren

Drug Discov Today· December 2012

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Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.
Paul C D Hawkins, A Geoffrey Skillman, Gregory L Warren, Benjamin A Ellingson, Matthew T Stahl

J Chem Inf Model· April 2010

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Identification of 4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a novel inhibitor of AKT kinase.
Dirk A Heerding, Nelson Rhodes, Jack D Leber, Tammy J Clark, Richard M Keenan, Gregory L Warren

J Med Chem· September 2008

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How to do an evaluation: pitfalls and traps.
Paul C D Hawkins, Gregory L Warren, A Geoffrey Skillman, Anthony Nicholls

J Comput Aided Mol Des· May 2008

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A critical assessment of docking programs and scoring functions.
Gregory L Warren, C Webster Andrews, Anna-Maria Capelli, Brian Clarke, Judith LaLonde

J Med Chem· October 2006

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Aminoalkoxybenzyl pyrrolidines as novel human urotensin-II receptor antagonists.
Jian Jin, Dashyant Dhanak, Steven D Knight, Katherine Widdowson, Nambi Aiyar, Gregory L Warren

Bioorg Med Chem Lett· July 2005

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