Warren GL - Search Results

1

Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations.

Lim NM, Osato M, Warren GL, Mobley DL. Lim NM, et al. Among authors: warren gl. J Chem Theory Comput. 2020 Apr 14;16(4):2778-2794. doi: 10.1021/acs.jctc.9b01096. Epub 2020 Mar 27. J Chem Theory Comput. 2020. PMID: 32167763 Free PMC article.

2

POSIT: Flexible Shape-Guided Docking For Pose Prediction.

Kelley BP, Brown SP, Warren GL, Muchmore SW. Kelley BP, et al. Among authors: warren gl. J Chem Inf Model. 2015 Aug 24;55(8):1771-80. doi: 10.1021/acs.jcim.5b00142. Epub 2015 Jul 24. J Chem Inf Model. 2015. PMID: 26151876

3

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations.

Wall ME, Calabró G, Bayly CI, Mobley DL, Warren GL. Wall ME, et al. Among authors: warren gl. J Am Chem Soc. 2019 Mar 20;141(11):4711-4720. doi: 10.1021/jacs.8b13613. Epub 2019 Mar 11. J Am Chem Soc. 2019. PMID: 30834751 Free PMC article.

4

Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1].

Hahn DF, Bayly CI, Macdonald HEB, Chodera JD, Mey ASJS, Mobley DL, Benito LP, Schindler CEM, Tresadern G, Warren GL. Hahn DF, et al. Among authors: warren gl. Living J Comput Mol Sci. 2022;4(1):1497. doi: 10.33011/livecoms.4.1.1497. Epub 2022 Aug 30. Living J Comput Mol Sci. 2022. PMID: 36382113 Free PMC article.

5

Essential considerations for using protein-ligand structures in drug discovery.

Warren GL, Do TD, Kelley BP, Nicholls A, Warren SD. Warren GL, et al. Among authors: warren sd. Drug Discov Today. 2012 Dec;17(23-24):1270-81. doi: 10.1016/j.drudis.2012.06.011. Epub 2012 Jun 21. Drug Discov Today. 2012. PMID: 22728777 Review.

6

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

Bauer BA, Warren GL, Patel S. Bauer BA, et al. Among authors: warren gl. J Chem Theory Comput. 2009 Feb 10;5(2):359-373. doi: 10.1021/ct800320f. Epub 2009 Jan 8. J Chem Theory Comput. 2009. PMID: 23133341 Free PMC article.

7

The application of statistical methods to cognate docking: a path forward?

Hawkins PC, Kelley BP, Warren GL. Hawkins PC, et al. Among authors: warren gl. J Chem Inf Model. 2014 May 27;54(5):1339-55. doi: 10.1021/ci5001086. Epub 2014 May 13. J Chem Inf Model. 2014. PMID: 24773409

8

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

Hawkins PC, Skillman AG, Warren GL, Ellingson BA, Stahl MT. Hawkins PC, et al. Among authors: warren gl. J Chem Inf Model. 2010 Apr 26;50(4):572-84. doi: 10.1021/ci100031x. J Chem Inf Model. 2010. PMID: 20235588 Free PMC article.

9

How to do an evaluation: pitfalls and traps.

Hawkins PC, Warren GL, Skillman AG, Nicholls A. Hawkins PC, et al. Among authors: warren gl. J Comput Aided Mol Des. 2008 Mar-Apr;22(3-4):179-90. doi: 10.1007/s10822-007-9166-3. Epub 2008 Jan 23. J Comput Aided Mol Des. 2008. PMID: 18217218 Free PMC article. Review.

10

Molecular shape and medicinal chemistry: a perspective.

Nicholls A, McGaughey GB, Sheridan RP, Good AC, Warren G, Mathieu M, Muchmore SW, Brown SP, Grant JA, Haigh JA, Nevins N, Jain AN, Kelley B. Nicholls A, et al. J Med Chem. 2010 May 27;53(10):3862-86. doi: 10.1021/jm900818s. J Med Chem. 2010. PMID: 20158188 Free PMC article.

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