Daniel R McMasters

Daniel R McMasters

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Daniel R McMasters

Daniel R McMasters

Publications by authors named "Daniel R McMasters"

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39Publications

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Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor Activation.

J Chem Inf Model 2020 Mar 16. Epub 2020 Mar 16.

Vertex Pharmaceuticals, 50 Northern Avenue, Boston, Massachusetts 02210, United States.

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http://dx.doi.org/10.1021/acs.jcim.9b00692DOI Listing
March 2020

Knowledge-Based Approaches to Off-Target Screening.

Methods Enzymol 2018 12;610:311-323. Epub 2018 Oct 12.

Computational Chemistry, Vertex Pharmaceuticals, Boston, MA, United States. Electronic address:

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http://dx.doi.org/10.1016/bs.mie.2018.09.023DOI Listing
June 2019

eCounterscreening: using QSAR predictions to prioritize testing for off-target activities and setting the balance between benefit and risk.

J Chem Inf Model 2015 Feb 20;55(2):231-8. Epub 2015 Jan 20.

Structural Chemistry, Merck Research Laboratories , P.O. Box 2000, Rahway, New Jersey 07065, United States.

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http://pubs.acs.org/doi/10.1021/ci500666m
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http://dx.doi.org/10.1021/ci500666mDOI Listing
February 2015

Spiroimidazolidinone NPC1L1 inhibitors. Part 2: structure-activity studies and in vivo efficacy.

Bioorg Med Chem Lett 2010 Dec 8;20(23):6929-32. Epub 2010 Oct 8.

Department of Medicinal Chemistry, Merck & Co., Inc., Rahway, NJ 07065, USA.

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http://dx.doi.org/10.1016/j.bmcl.2010.09.138DOI Listing
December 2010

QSAR models for predicting the similarity in binding profiles for pairs of protein kinases and the variation of models between experimental data sets.

J Chem Inf Model 2009 Aug;49(8):1974-85

Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, NJ 07065, USA.

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http://pubs.acs.org/doi/abs/10.1021/ci900176y
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http://dx.doi.org/10.1021/ci900176yDOI Listing
August 2009

Spiroimidazolidinone NPC1L1 inhibitors. 1: Discovery by 3D-similarity-based virtual screening.

Bioorg Med Chem Lett 2009 Jun 17;19(11):2965-8. Epub 2009 Apr 17.

Department of Chemistry Modeling & Informatics, Merck & Co, Inc, NJ 07065, United States.

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http://linkinghub.elsevier.com/retrieve/pii/S0960894X0900552
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http://dx.doi.org/10.1016/j.bmcl.2009.04.031DOI Listing
June 2009

Impact of pH on plasma protein binding in equilibrium dialysis.

Mol Pharm 2008 May-Jun;5(3):438-48. Epub 2008 Mar 18.

Department of Drug Metabolism and Pharmacokinetics, Merck Research Laboratories, West Point, Pennsylvania 19486, USA.

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http://dx.doi.org/10.1021/mp800004sDOI Listing
August 2008

Extracellular loop C of NPC1L1 is important for binding to ezetimibe.

Proc Natl Acad Sci U S A 2008 Aug 5;105(32):11140-5. Epub 2008 Aug 5.

Departments of Ion Channels, Medicinal Chemistry, and Pharmacology, Merck Research Laboratories, P.O. Box 2000, Rahway, NJ 07065, USA.

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http://dx.doi.org/10.1073/pnas.0800936105DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2516253PMC
August 2008

Guest editorial for special issue on "ADME and Physical Properties".

J Comput Aided Mol Des 2007 Dec 8;21(12):649-50. Epub 2007 Dec 8.

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http://dx.doi.org/10.1007/s10822-007-9158-3DOI Listing
December 2007

Use of density functional calculations to predict the regioselectivity of drugs and molecules metabolized by aldehyde oxidase.

J Med Chem 2007 Sep 25;50(19):4642-7. Epub 2007 Aug 25.

Department of Molecular Systems, Merck Research Laboratories, Rahway, New Jersey 07065, USA.

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http://dx.doi.org/10.1021/jm0703690DOI Listing
September 2007

Synthesis and HCV inhibitory properties of 9-deaza- and 7,9-dideaza-7-oxa-2'-C-methyladenosine.

Bioorg Med Chem 2007 Aug 22;15(15):5219-29. Epub 2007 May 22.

Department of Medicinal Chemistry, Merck Research Laboratories, Rahway, NJ 07065, USA.

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http://dx.doi.org/10.1016/j.bmc.2007.05.020DOI Listing
August 2007

Inhibition of recombinant cytochrome P450 isoforms 2D6 and 2C9 by diverse drug-like molecules.

J Med Chem 2007 Jul 9;50(14):3205-13. Epub 2007 Jun 9.

Department of Molecular Systems, Merck Research Laboratories, Rahway, New Jersey, USA.

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http://dx.doi.org/10.1021/jm0700060DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2547349PMC
July 2007

[Ochratoxins: Molecular strategies for developing an antidote]

ALTEX 1998 ;15(4):218-221

Biografik Labor 3R, CH-Basel.

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January 1998