Publications by authors named "James B Dunbar"

16Publications

Updates to Binding MOAD (Mother of All Databases): Polypharmacology Tools and Their Utility in Drug Repurposing.

J Mol Biol 2019 06 22;431(13):2423-2433. Epub 2019 May 22.

Department of Medicinal Chemistry, University of Michigan-Ann Arbor, 428 Church Street, Ann Arbor, MI 48109-1065, USA. Electronic address:

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June 2019

D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.

J Comput Aided Mol Des 2016 09 30;30(9):651-668. Epub 2016 Sep 30.

Drug Design Data Resource, Center for Research in Biological Systems, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA, 92093, USA.

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September 2016

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.

J Chem Inf Model 2016 06 17;56(6):1063-77. Epub 2016 May 17.

Department of Medicinal Chemistry, College of Pharmacy, University of Michigan , 428 Church St., Ann Arbor, Michigan 48109-1065, United States.

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June 2016

Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures.

Nucleic Acids Res 2015 Jan 6;43(Database issue):D465-9. Epub 2014 Nov 6.

Department of Medicinal Chemistry, University of Michigan, 428 Church St, Ann Arbor, MI 48109-1065, USA

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January 2015

An allosteric modulator of HIV-1 protease shows equipotent inhibition of wild-type and drug-resistant proteases.

J Med Chem 2014 Aug 1;57(15):6468-78. Epub 2014 Aug 1.

Department of Medicinal Chemistry, College of Pharmacy, University of Michigan , 428 Church Street, Ann Arbor, Michigan 48109-1065, United States.

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August 2014

CSAR data set release 2012: ligands, affinities, complexes, and docking decoys.

J Chem Inf Model 2013 Aug 10;53(8):1842-52. Epub 2013 May 10.

Department of Medicinal Chemistry, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, USA.

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August 2013

CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series.

J Chem Inf Model 2013 Aug 10;53(8):1853-70. Epub 2013 May 10.

Department of Medicinal Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1065, USA.

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August 2013

Biophysical limits of protein-ligand binding.

J Chem Inf Model 2012 Aug 18;52(8):2098-106. Epub 2012 Jul 18.

Department of Medicinal Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1065, USA.

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August 2012

CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

J Chem Inf Model 2011 Sep 29;51(9):2115-31. Epub 2011 Aug 29.

Department of Medicinal Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1065, United States.

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September 2011

CSAR benchmark exercise of 2010: selection of the protein-ligand complexes.

J Chem Inf Model 2011 Sep 22;51(9):2036-46. Epub 2011 Jul 22.

Department of Medicinal Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1065, United States.

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September 2011

Differences between high- and low-affinity complexes of enzymes and nonenzymes.

J Med Chem 2008 Oct 1;51(20):6432-41. Epub 2008 Oct 1.

Department of Medicinal Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.

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October 2008

CLIP: similarity searching of 3D databases using clique detection.

J Chem Inf Comput Sci 2003 Mar-Apr;43(2):443-8

Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom.

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June 2003