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Emilio Xavier Esposito

Research Scientist - exeResearch LLC
East Lansing Michigan, US

Position - Company  
Consultant & Research Scientist - The Chem21 Group, Inc Jul 2006 - Dec 2015
Visiting Assistant Research Scientist - University of Michigan

Community Structure-Activity Resource (CSARdock.org)
Department of Medicinal Chemistry
College of Pharmacy
University of Michigan
Ann Arbor, Michigan

Show details
Feb 2010 - Aug 2011
Applications Scientist - Computational Biochemist - Chemical Computing Group, Inc Sep 2006 - Jul 2008
Computational Staff Scientist and Director - MMBStudio, Dept of Chem & Mol Bio, North Dakota State University Jul 2003 - Sep 2006
Research Scientist - exeResearch LLC Aug 2008 - Present
Degree - University  
PhD, Chemistry & Biochemistry - Duquesne University 1998 - 2003
BS, Chemistry - Duquesne University 1995 - 1997
Publication Info
Predictive toxicology modeling: protocols for exploring hERG classification and Tetrahymena pyriformis end point predictions. Su BH, Tu YS, Esposito EX, Tseng YJ J Chem Inf Model. 52(6):1660-73. doi: 10.1021/ci300060b. June 25, 2012. View on PubMed.
The great descriptor melting pot: mixing descriptors for the common good of QSAR models. Tseng YJ, Hopfinger AJ, Esposito EX J Comput Aided Mol Des. 26(1):39-43. doi: 10.1007/s10822-011-9511-4. January 2012. View on PubMed.
CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions. Smith RD, Dunbar JB Jr, Ung PM, Esposito EX, Yang CY, Wang S, Carlson HA J Chem Inf Model. 51(9):2115-31. doi: 10.1021/ci200269q. September 26, 2011. View on PubMed.
A comprehensive support vector machine binary hERG classification model based on extensive but biased end point hERG data sets. Shen MY, Su BH, Esposito EX, Hopfinger AJ, Tseng YJ Chem Res Toxicol. 24(6):934-49. doi: 10.1021/tx200099j. June 20, 2011. View on PubMed.
In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage. Su BH, Shen MY, Esposito EX, Hopfinger AJ, Tseng YJ J Chem Inf Model. 50(7):1304-18. doi: 10.1021/ci100081j. July 26, 2010. View on PubMed.
Findings of the challenge to predict aqueous solubility. Hopfinger AJ, Esposito EX, LlinĂ s A, Glen RC, Goodman JM J Chem Inf Model. 49(1):1-5. doi: 10.1021/ci800436c. January 2009. View on PubMed.
Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors. Liu J, Kern PS, Gerberick GF, Santos-Filho OA, Esposito EX, Hopfinger AJ, Tseng YJ J Comput Aided Mol Des. 22(6-7):345-66. doi: 10.1007/s10822-008-9190-y. July 2008. View on PubMed.
Membrane-interaction quantitative structure--activity relationship (MI-QSAR) analyses of skin penetration enhancers. Zheng T, Hopfinger AJ, Esposito EX, Liu J, Tseng YJ J Chem Inf Model. 48(6):1238-56. doi: 10.1021/ci8000277. June 2008. View on PubMed.
Methods for applying the quantitative structure-activity relationship paradigm. Esposito EX, Hopfinger AJ, Madura JD Methods Mol Biol. 275:131-214. doi: 10.1385/1-59259-802-1:131. 2004. View on PubMed.
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