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What is exeResearch?
exeResearch LLC is an independent contract research organization (CRO) providing computational chemistry/biochemistry, drug discovery, predictive modeling and analytics, and data science research assistance and services to those in academia and industry. We help scientists without the resources, time, or knowledge to complete the needed computational aspects of their research projects. What experience does exeResearch have? Emilio Xavier Esposito earned his PhD in the spring of 2003 working with Professor Jeffry D Madura in the Department of Chemistry & Biochemistry at Duquesne University in Pittsburgh, Pennsylvania. Emilio was the Computational Staff Scientist in the Department of Chemistry & Biochemistry at North Dakota State University for three years. While at NDSU Emilio:
In the fall of 2006 Emilio moved to Chemical Computing Group, Inc. and worked as an Applications Scientist for two years. At CCG, he was responsible for developing custom applications for fellow scientists, as well as developing and facilitating MOE training sessions. |
Publications
Kaiwen Wang, Jiehui Ding, Kristen R. Lidwell, Scott Manski, Gee Y. Lee & Emilio Xavier Esposito. Treatment Level and Store Level Analyses of Healthcare Data. Risks. 7(2), 43, 2019. https://doi.org/10.3390/risks7020043 | Cover Story | Cover Image 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. A Combined Computational and Experimental Approach Reveals the Structure of a C/EBPβ–Spi1 Interaction Required for IL1B Gene Transcription. Journal of Biological Chemistry. 293(52), pp19942-19956, 2018. https://doi.org/10.1074/jbc.RA118.005627 | Cover Image Shiv K Sharma, Christopher Yip, Emilio Xavier Esposito, Prateek V Sharma, Matthew P Simon, Ernesto Abel-Santos, & Steven M Firestine. The Design, Synthesis and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile. Journal of Medicinal Chemistry. 61(15), pp6759-6778, 2018. https://doi.org/10.1021/acs.jmedchem.8b00632 Fang-Yu Lin, Emilio Xavier Esposito, & Yufeng J Tseng. LeadOp+R: Structure-Based Lead Optimization With Synthetic Accessibility. Frontiers in Pharmacology. 9, article 96, 2018. https://doi.org/10.3389/fphar.2018.00096 Jason A Berberich, Terry R Stouch, Sankar Manepalli, Emilio Xavier Esposito, & Jeffry D Madura. Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening. Chemical Research in Toxicology. 29(9), pp1534-1540, 2016. http://dx.doi.org/10.1021/acs.chemrestox.6b00198 Emilio Xavier Esposito, Anton J Hopfinger, Chi-Yu Shao, Bo-Han Su, Sing-Zuo Chen, & Yufeng Jane Tseng. 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(1), pp52-62, 2015. http://dx.doi.org/10.1016/j.taap.2015.07.008 Linda A Felton, Carmen Popescu, Cody Wiley, Emilio Xavier Esposito, Philippe Lefevre, & Anton J Hopfinger. Experimental and Computational Studies of Physicochemical Properties Influence NSAID-Cyclodextrin Complexation. AAPS PharmSciTech. 15(4), pp872-881, 2014. http://dx.doi.org/10.1208/s12249-014-0110-2 Emilio Xavier Esposito, Terry R Stouch, Troy Wymore, & Jeffry D Madura. Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase. Chemical Research in Toxicology. 27(1), pp99-110, 2014. http://dx.doi.org/10.1021/tx400350b James B Dunbar, Jr, 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. CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys. Journal of Chemical Information and Modeling. 53(8), pp1842-1852, 2013. http://dx.doi.org/10.1021/ci4000486 Chia-Yun Chang, Ming-Tsung Hsu, Emilio Xavier Esposito, & Yufeng J Tseng. Oversampling to Overcome Overfitting: Exploring the Relationship between Data Set Composition, Molecular Descriptors, and Predictive Modeling Methods. Journal of Chemical Information and Modeling. 53(4), pp958-971, 2013. http://dx.doi.org/10.1021/ci4000536 Chi-Yu Shao, Sing-Zuo Chen, Bo-Han Su, Yufeng J Tseng, Emilio Xavier Esposito, & Anton J Hopfinger. 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(1), pp142-158, 2013. http://dx.doi.org/10.1021/ci3005308 Bo-Han Su, Yi-shu Tu, Emilio Xavier Esposito, & Yufeng J Tseng. Predictive Toxicology Modeling: Protocols for Exploring hERG Classification and Tetrahymena pyriformis End Point Predictions. Journal of Chemical Information and Modeling. 52(6), pp1660-1673, 2012. http://dx.doi.org/10.1021/ci300060b Yufeng J Tseng, Anton J Hopfinger, & Emilio Xavier Esposito. The great descriptor melting pot: Mixing descriptors for the common good of QSAR models. Journal of Computer-Aided Molecular Design. 26(1), pp39-43, 2012. http://dx.doi.org/10.1007/s10822-011-9511-4 Richard D Smith, James B Dunbar, Jr., Peter Man-Un Ung, Emilio Xavier Esposito, Chao-Yie Yang, Shaomeng Wang, & Heather A Carlson. CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions. Journal of Chemical Information and Modeling. 51(9), pp2115-2131, 2011. http://dx.doi.org/10.1021/ci200269q Meng-yu Shen, Bo-Han Su, Emilio Xavier Esposito, Anton J Hopfinger, & Yufeng J Tseng. A Comprehensive Support Vector Machine Binary hERG Classification Model Based on Extensive but Biased End Point hERG Data Sets. Chemical Research in Toxicology. 24(6), pp934-949, 2011. http://dx.doi.org/10.1021/tx200099j Bo-Han Su, Meng-yu Shen, Emilio Xavier Esposito, Anton J Hopfinger, & Yufeng J Tseng. 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(7), pp1304-1318, 2010. http://dx.doi.org/10.1021/ci100081j Anton J Hopfinger, Emilio Xavier Esposito, A Llinàs, RC Glen, & JM Goodman. Findings of the Challenge To Predict Aqueous Solubility. Journal of Chemical Information and Modeling. 49(1), pp1-5, 2009. http://dx.doi.org/10.1021/ci800436c Jianzhong Liu, Petra S Kern, G Frank Gerberick, Osvaldo A Santos-Filho, Emilio Xavier Esposito, Anton J Hopfinger, & Yufeng J Tseng. 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(6-7), pp345-366, 2008. http://dx.doi.org/10.1007/s10822-008-9190-y Tao Zheng, Anton J Hopfinger, Emilio Xavier Esposito, Jianzhong Liu, & Yufeng J Tseng. Membrane-Interaction Quantitative Structure−Activity Relationship (MI-QSAR) Analyses of Skin Penetration Enhancers. Journal of Chemical Information and Modeling. 48(6), pp1238-1256, 2008. http://dx.doi.org/10.1021/ci8000277 Emilio Xavier Esposito, Kelli L Baran, Ken Kelly, & Jeffry D Madura. Docking of Sulfonamides to Carbonic Anhydrase II and IV. Journal of Molecular Graphics and Modelling. 18(3), pp283-289, 2000. http://dx.doi.org/10.1016/S1093-3263(00)00040-1 Emilio Xavier Esposito, Kelli L Baran, Ken Kelly, & Jeffry D Madura. Docking Substrates to Metalloenzymes. Molecular Simulation. 24(4-6), pp293-306, 2000. http://dx.doi.org/10.1080/08927020008022377 Book Chapters Emilio Xavier Esposito, Dror Tobi, & Jeffry D Madura. Comparative Protein Modeling. in Reviews in Computational Chemistry; Kenny B. Lipkowitz, Valerie Gillet, Thomas R. Cundari Eds.: Wiley-VCH, New Jersey, 2006, Volume 22 pp57-167. Emilio Xavier Esposito, Anton J Hopfinger, & Jeffry D Madura. Methods and Application of the QSAR Paradigm. in Methods in Molecular Biology. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery; Jürgen Bajorath Ed.: Humana Press: New Jersey, 2004, Volume 275 pp131-214. Emilio Xavier Esposito, Anton J Hopfinger, & Jeffry D Madura. 3D- and nD-QSAR Methods. in Handbook of Chemoinformatics – From Data to Knowledge; Johann Gasteiger and Thomas Engel Eds.: Wiley-VCH: Germany, 2003, Volume 4 pp1576-1603. |
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