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Emilio X. Esposito, Ph.D. - Publications

Affiliations: 
2003 Duquesne University, Pittsburgh, PA, United States 
Area:
Physical Chemistry, Biochemistry, Pharmaceutical Chemistry
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25 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Pulugulla SH, Workman R, Rutter NW, Yang Z, Adamik J, Lupish B, Macar DA, El Abdouni S, Esposito EX, Galson DL, Camacho CJ, Madura JD, Auron PE. A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for gene transcription. The Journal of Biological Chemistry. PMID 30355733 DOI: 10.1074/Jbc.Ra118.005627  0.662
2018 Sharma SK, Yip C, Esposito EX, Sharma PV, Simon MP, Abel-Santos E, Firestine SM. The Design, Synthesis and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile. Journal of Medicinal Chemistry. PMID 30004695 DOI: 10.1021/Acs.Jmedchem.8B00632  0.312
2018 Lin FY, Esposito EX, Tseng YJ. LeadOp+R: Structure-Based Lead Optimization With Synthetic Accessibility. Frontiers in Pharmacology. 9: 96. PMID 29556192 DOI: 10.3389/Fphar.2018.00096  0.317
2016 Berberich JA, Stouch TR, Manepalli S, Esposito EX, Madura JD. Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening. Chemical Research in Toxicology. PMID 27494215 DOI: 10.1021/Acs.Chemrestox.6B00198  0.669
2015 Esposito EX, Hopfinger AJ, Shao CY, Su BH, Chen SZ, Tseng YJ. Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models. Toxicology and Applied Pharmacology. 288: 52-62. PMID 26200234 DOI: 10.1016/J.Taap.2015.07.008  0.562
2015 Esposito EX, Hopfinger AJ, Shao CY, Su BH, Chen SZ, Tseng YJ. Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: Interpretation of physicochemical properties from optimal QSAR models Toxicology and Applied Pharmacology. 288: 52-62. DOI: 10.1016/j.taap.2015.07.008  0.502
2014 Felton LA, Popescu C, Wiley C, Esposito EX, Lefevre P, Hopfinger AJ. Experimental and computational studies of physicochemical properties influence NSAID-cyclodextrin complexation. Aaps Pharmscitech. 15: 872-81. PMID 24718709 DOI: 10.1208/S12249-014-0110-2  0.492
2014 Esposito EX, Stouch TR, Wymore T, Madura JD. Exploring the physicochemical properties of oxime-reactivation therapeutics for cyclosarin, sarin, tabun, and VX inactivated acetylcholinesterase. Chemical Research in Toxicology. 27: 99-110. PMID 24443939 DOI: 10.1021/Tx400350B  0.609
2013 Dunbar JB, Smith RD, Damm-Ganamet KL, Ahmed A, Esposito EX, Delproposto J, Chinnaswamy K, Kang YN, Kubish G, Gestwicki JE, Stuckey JA, Carlson HA. CSAR data set release 2012: ligands, affinities, complexes, and docking decoys. Journal of Chemical Information and Modeling. 53: 1842-52. PMID 23617227 DOI: 10.1021/Ci4000486  0.404
2013 Chang CY, Hsu MT, Esposito EX, Tseng YJ. Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods. Journal of Chemical Information and Modeling. 53: 958-71. PMID 23464929 DOI: 10.1021/Ci4000536  0.462
2013 Shao CY, Chen SZ, Su BH, Tseng YJ, Esposito EX, Hopfinger AJ. Dependence of QSAR models on the selection of trial descriptor sets: a demonstration using nanotoxicity endpoints of decorated nanotubes. Journal of Chemical Information and Modeling. 53: 142-58. PMID 23252880 DOI: 10.1021/Ci3005308  0.569
2012 Su BH, Tu YS, Esposito EX, Tseng YJ. Predictive toxicology modeling: protocols for exploring hERG classification and Tetrahymena pyriformis end point predictions. Journal of Chemical Information and Modeling. 52: 1660-73. PMID 22642982 DOI: 10.1021/Ci300060B  0.436
2012 Tseng YJ, Hopfinger AJ, Esposito EX. The great descriptor melting pot: mixing descriptors for the common good of QSAR models. Journal of Computer-Aided Molecular Design. 26: 39-43. PMID 22200979 DOI: 10.1007/S10822-011-9511-4  0.606
2011 Smith RD, Dunbar JB, Ung PM, Esposito EX, Yang CY, Wang S, Carlson HA. CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions. Journal of Chemical Information and Modeling. 51: 2115-31. PMID 21809884 DOI: 10.1021/Ci200269Q  0.323
2011 Shen MY, Su BH, Esposito EX, Hopfinger AJ, Tseng YJ. A comprehensive support vector machine binary hERG classification model based on extensive but biased end point hERG data sets. Chemical Research in Toxicology. 24: 934-49. PMID 21504223 DOI: 10.1021/Tx200099J  0.606
2010 Su BH, Shen MY, Esposito EX, Hopfinger AJ, Tseng YJ. In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage. Journal of Chemical Information and Modeling. 50: 1304-18. PMID 20565102 DOI: 10.1021/Ci100081J  0.628
2009 Hopfinger AJ, Esposito EX, Llinàs A, Glen RC, Goodman JM. Findings of the challenge to predict aqueous solubility. Journal of Chemical Information and Modeling. 49: 1-5. PMID 19117422 DOI: 10.1021/Ci800436C  0.489
2008 Zheng T, Hopfinger AJ, Esposito EX, Liu J, Tseng YJ. Membrane-interaction quantitative structure--activity relationship (MI-QSAR) analyses of skin penetration enhancers. Journal of Chemical Information and Modeling. 48: 1238-56. PMID 18507373 DOI: 10.1021/Ci8000277  0.568
2008 Liu J, Kern PS, Gerberick GF, Santos-Filho OA, Esposito EX, Hopfinger AJ, Tseng YJ. Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors. Journal of Computer-Aided Molecular Design. 22: 345-66. PMID 18338230 DOI: 10.1007/S10822-008-9190-Y  0.549
2008 Zheng T, Hopfinger AJ, Esposito EX, Liu J, Tseng YJ. ChemInform Abstract: Membrane-Interaction Quantitative Structure-Activity Relationship (MI-QSAR) Analyses of Skin Penetration Enhancers. Cheminform. 39. DOI: 10.1002/chin.200835217  0.462
2008 Esposito EX, Hopfinger AJ, Madura JD. 3D- and nD-QSAR Methods Handbook of Chemoinformatics. 4: 1575-1603. DOI: 10.1002/9783527618279.ch44e  0.598
2006 Esposito EX, Tobi D, Madura JD. Comparative protein modeling Reviews in Computational Chemistry. 22: 57-167.  0.498
2004 Esposito EX, Hopfinger AJ, Madura JD. Methods for applying the quantitative structure-activity relationship paradigm. Methods in Molecular Biology (Clifton, N.J.). 275: 131-214. PMID 15141113 DOI: 10.1385/1-59259-802-1:131  0.703
2000 Esposito EX, Baran K, Kelly K, Madura JD. Docking of sulfonamides to carbonic anhydrase II and IV. Journal of Molecular Graphics & Modelling. 18: 283-9, 307-8. PMID 11021544 DOI: 10.1016/S1093-3263(00)00040-1  0.598
2000 Esposito EX, Baran K, Kelly K, Madura JD. Docking substrates to metalloenzymes Molecular Simulation. 24: 293-306. DOI: 10.1080/08927020008022377  0.519
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