Publications by authors named "Matthew P Baumgartner"

11Publications

Building Admiral, an Automated Molecular Dynamics and Analysis Platform.

ACS Med Chem Lett 2020 Nov 28;11(11):2331-2335. Epub 2020 Sep 28.

Research Information and Digital Solution, Eli Lilly and Company Inc., Indianapolis, Indiana 46285, United States.

View Article and Find Full Text PDF
November 2020

Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis.

J Comput Aided Mol Des 2020 Sep 12;34(9):953-963. Epub 2020 Jun 12.

Computational Chemistry and Cheminformatics, Eli Lilly and Company Ltd., Windlesham, UK.

View Article and Find Full Text PDF
September 2020

Creating a Virtual Assistant for Medicinal Chemistry.

ACS Med Chem Lett 2019 Jul 7;10(7):1051-1055. Epub 2019 Jun 7.

Lilly Biotechnology Center, Eli Lilly and Company, San Diego, California 92121, United States.

View Article and Find Full Text PDF
July 2019

Case series: Pyramidal cataracts, intact irides and nystagmus from three novel mutations.

Am J Ophthalmol Case Rep 2018 Jun 28;10:172-179. Epub 2018 Feb 28.

UPMC Eye Center, Children's Hospital of Pittsburgh, Pittsburgh, PA 15224, USA.

View Article and Find Full Text PDF
June 2018

Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.

J Comput Aided Mol Des 2018 01 10;32(1):45-58. Epub 2017 Nov 10.

Computational Chemistry and Cheminformatics, Eli Lilly and Company Ltd., Windlesham, UK.

View Article and Find Full Text PDF
January 2018

Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge.

J Comput Aided Mol Des 2016 09 29;30(9):695-706. Epub 2016 Aug 29.

Department of Computational and System Biology, University of Pittsburgh, Pittsburgh, PA, 15261, USA.

View Article and Find Full Text PDF
September 2016

Peroxidase activation of cytoglobin by anionic phospholipids: Mechanisms and consequences.

Biochim Biophys Acta 2016 May 27;1861(5):391-401. Epub 2016 Feb 27.

Department of Environmental and Occupational Health, University of Pittsburgh, Pittsburgh, PA 15219, USA; Center for Free Radical and Antioxidant Health and Center for Medical Countermeasures against Radiation, University of Pittsburgh, Pittsburgh, PA 15219, USA; Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15219, USA; Department of Pharmacology and Chemical Biology, University of Pittsburgh, Pittsburgh, PA 15219, USA; Department of Radiation Oncology, University of Pittsburgh, Pittsburgh, PA 15219, USA. Electronic address:

View Article and Find Full Text PDF
May 2016

Choosing the Optimal Rigid Receptor for Docking and Scoring in the CSAR 2013/2014 Experiment.

J Chem Inf Model 2016 06 7;56(6):1004-12. Epub 2015 Aug 7.

Department of Computational and Systems Biology, University of Pittsburgh , Pittsburgh, Pennsylvania 15260, United States.

View Article and Find Full Text PDF
June 2016

A Discovery Strategy for Selective Inhibitors of c-Src in Complex with the Focal Adhesion Kinase SH3/SH2-binding Region.

Chem Biol Drug Des 2015 Aug 28;86(2):144-55. Epub 2014 Nov 28.

Department of Microbiology and Molecular Genetics, University of Pittsburgh School of Medicine, 450 Technology Drive, Pittsburgh, PA, 15219, USA.

View Article and Find Full Text PDF
August 2015

Discovery of a novel activator of 5-lipoxygenase from an anacardic acid derived compound collection.

Bioorg Med Chem 2013 Dec 23;21(24):7763-78. Epub 2013 Oct 23.

Department of Pharmaceutical Gene Modulation, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9713 AV Groningen, The Netherlands.

View Article and Find Full Text PDF
December 2013

Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise.

J Chem Inf Model 2013 Aug 12;53(8):1893-904. Epub 2013 Feb 12.

Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.

View Article and Find Full Text PDF
August 2013