Publications by authors named "Emilio Xavier Esposito"

16Publications

A combined computational and experimental approach reveals the structure of a C/EBPβ-Spi1 interaction required for gene transcription.

Authors:
Sree H Pulugulla Riley Workman Nathan W Rutter Zhiyong Yang Juraj Adamik Brian Lupish David A Macar Samir El Abdouni Emilio Xavier Esposito Deborah L Galson Carlos J Camacho Jeffry D Madura Philip E Auron

J Biol Chem 2018 12 24;293(52):19942-19956. Epub 2018 Oct 24.

From the Departments of Biological Sciences and

View Article and Find Full Text PDF
December 2018

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

Authors:
Shiv K Sharma Christopher Yip Emilio Xavier Esposito Prateek V Sharma Matthew P Simon Ernesto Abel-Santos Steven M Firestine

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.

View Article and Find Full Text PDF
August 2018

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

Authors:
Fang-Yu Lin Emilio Xavier Esposito Yufeng J Tseng

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

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

View Article and Find Full Text PDF
March 2018

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

Authors:
Jason A Berberich Terry R Stouch Sankar Manepalli Emilio Xavier Esposito Jeffry D Madura

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.

View Article and Find Full Text PDF
September 2016

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

Authors:
Emilio Xavier Esposito Anton J Hopfinger Chi-Yu Shao Bo-Han Su Sing-Zuo Chen Yufeng Jane Tseng

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:

View Article and Find Full Text PDF
October 2015

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

Authors:
Linda A Felton Carmen Popescu Cody Wiley Emilio Xavier Esposito Philippe Lefevre Anton J Hopfinger

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,

View Article and Find Full Text PDF
August 2014

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

Authors:
Emilio Xavier Esposito Terry R Stouch Troy Wymore Jeffry D Madura

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.

View Article and Find Full Text PDF
January 2014

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

Authors:
James B Dunbar Richard D Smith Kelly L Damm-Ganamet Aqeel Ahmed Emilio Xavier Esposito James Delproposto Krishnapriya Chinnaswamy You-Na Kang Ginger Kubish Jason E Gestwicki Jeanne A Stuckey Heather A Carlson

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.

View Article and Find Full Text PDF
August 2013

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

Authors:
Chia-Yun Chang Ming-Tsung Hsu Emilio Xavier Esposito Yufeng J Tseng

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.

View Article and Find Full Text PDF
April 2013

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

Authors:
Chi-Yu Shao Sing-Zuo Chen Bo-Han Su Yufeng J Tseng Emilio Xavier Esposito Anton J Hopfinger

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.

View Article and Find Full Text PDF
January 2013

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

Authors:
Bo-Han Su Yi-shu Tu Emilio Xavier Esposito Yufeng J Tseng

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.

View Article and Find Full Text PDF
June 2012

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

Authors:
Yufeng J Tseng Anton J Hopfinger Emilio Xavier Esposito

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.

View Article and Find Full Text PDF
January 2012

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

Authors:
Meng-Yu Shen Bo-Han Su Emilio Xavier Esposito Anton J Hopfinger Yufeng J Tseng

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.

View Article and Find Full Text PDF
June 2011

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

Authors:
Bo-Han Su Meng-yu Shen Emilio Xavier Esposito Anton J Hopfinger Yufeng J Tseng

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.

View Article and Find Full Text PDF
July 2010

Findings of the challenge to predict aqueous solubility.

Authors:
Anton J Hopfinger Emilio Xavier Esposito A Llinàs R C Glen J M Goodman

J Chem Inf Model 2009 Jan;49(1):1-5

View Article and Find Full Text PDF
January 2009

Methods for applying the quantitative structure-activity relationship paradigm.

Authors:
Emilio Xavier Esposito Anton J Hopfinger Jeffry D Madura

Methods Mol Biol 2004 ;275:131-214

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

View Article and Find Full Text PDF
July 2004