Publications by authors named "Emilio Xavier Esposito"

16Publications

The Design, Synthesis, and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile.

J Med Chem 2018 Aug 30;61(15):6759-6778. Epub 2018 Jul 30.

Department of Pharmaceutical Sciences, Eugene Applebaum College of Pharmacy and Health Sciences , Wayne State University , 259 Mack Avenue , Detroit , Michigan 48201 , United States.

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August 2018

LeadOp+R: Structure-Based Lead Optimization With Synthetic Accessibility.

Front Pharmacol 2018 5;9:96. Epub 2018 Mar 5.

Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, Taipei, Taiwan.

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March 2018

Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening.

Chem Res Toxicol 2016 09 19;29(9):1534-40. Epub 2016 Aug 19.

Center for Computational Sciences, Department of Chemistry & Biochemistry, Duquesne University , 600 Forbes Avenue, 308 Mellon Hall, Pittsburgh, Pennsylvania 15282, United States.

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September 2016

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models.

Toxicol Appl Pharmacol 2015 Oct 19;288(1):52-62. Epub 2015 Jul 19.

Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan; Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan. Electronic address:

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October 2015

Experimental and computational studies of physicochemical properties influence NSAID-cyclodextrin complexation.

AAPS PharmSciTech 2014 Aug 10;15(4):872-81. Epub 2014 Apr 10.

College of Pharmacy, Department of Pharmaceutical Sciences, University of New Mexico, MSC09 5360, 1 University of New Mexico, Albuquerque, New Mexico, 87131, USA,

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August 2014

Exploring the physicochemical properties of oxime-reactivation therapeutics for cyclosarin, sarin, tabun, and VX inactivated acetylcholinesterase.

Chem Res Toxicol 2014 Jan 9;27(1):99-110. Epub 2014 Jan 9.

exeResearch LLC , 32 University Drive, East Lansing, Michigan 48823, United States.

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January 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

Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods.

J Chem Inf Model 2013 Apr 15;53(4):958-71. Epub 2013 Mar 15.

School of Pharmacy, College of Medicine, National Taiwan University, No.1, Sec.1, Jen-Ai Road, Taipei, Taiwan 100.

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April 2013

Dependence of QSAR models on the selection of trial descriptor sets: a demonstration using nanotoxicity endpoints of decorated nanotubes.

J Chem Inf Model 2013 Jan 2;53(1):142-58. Epub 2013 Jan 2.

Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.

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January 2013

Predictive toxicology modeling: protocols for exploring hERG classification and Tetrahymena pyriformis end point predictions.

J Chem Inf Model 2012 Jun 8;52(6):1660-73. Epub 2012 Jun 8.

Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.

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June 2012

The great descriptor melting pot: mixing descriptors for the common good of QSAR models.

J Comput Aided Mol Des 2012 Jan 27;26(1):39-43. Epub 2011 Dec 27.

Department of Computer Science and Information Engineering, National Taiwan University, Taipei, Taiwan.

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January 2012

A comprehensive support vector machine binary hERG classification model based on extensive but biased end point hERG data sets.

Chem Res Toxicol 2011 Jun 6;24(6):934-49. Epub 2011 May 6.

Department of Computer Science and Information Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road Taipei, Taiwan 106.

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June 2011

In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage.

J Chem Inf Model 2010 Jul;50(7):1304-18

Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan.

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July 2010

Methods for applying the quantitative structure-activity relationship paradigm.

Methods Mol Biol 2004 ;275:131-214

Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania, USA.

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July 2004