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Sean Ekins

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Kazuto Yasuda; Cynthia Cline; Sean Ekins; Soghra Fatima; Ko Fujimori; Mihaela Onciu; Brian P Sorrentino; Ranjit K Thirumaran; Yoshihiro Urade; Peter Vogel; Erin G Schuetz
Drug transporters on arachnoid barrier cells contribute to the blood-cerebrospinal fluid barrier.
Zhongqi Dong; Sean Ekins; James E. Polli
Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP).
Bethzaida Astorga; Sean Ekins; Mark Morales; Stephen H Wright
Molecular determinants of ligand selectivity for the human multidrug and toxin extruder proteins MATE1 and MATE2-K.

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2013: Kazuto Yasuda; Cynthia Cline; Sean Ekins; Soghra Fatima; Ko Fujimori; Mihaela Onciu; Brian P Sorrentino; Ranjit K Thirumaran; Yoshihiro Urade; Peter Vogel; Erin G Schuetz
Drug transporters on arachnoid barrier cells contribute to the blood-cerebrospinal fluid barrier.
Drug metabolism and disposition: the biological fate of chemicals 2013;41(4):923-31.
2013: Zhongqi Dong; Sean Ekins; James E. Polli
Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP).
Molecular pharmaceutics 2013;10(3):1008-19.
2012: Bethzaida Astorga; Sean Ekins; Mark Morales; Stephen H Wright
Molecular determinants of ligand selectivity for the human multidrug and toxin extruder proteins MATE1 and MATE2-K.
The Journal of pharmacology and experimental therapeutics 2012;341(3):743-55.
2012: Sean Ekins; Lei Diao; James E. Polli
A substrate pharmacophore for the human organic cation/carnitine transporter identifies compounds associated with rhabdomyolysis.
Molecular pharmaceutics 2012;9(4):905-13.
2012: Andrew E Fidler; Patrick T Holland; Sean Ekins; Erica J Reschly; Matthew D Krasowski
Activation of a tunicate (Ciona intestinalis) xenobiotic receptor orthologue by both natural toxins and synthetic toxicants.
Toxicon : official journal of the International Society on Toxinology 2012;59(2):365-72.
2012: Sandhya Kortagere; Matthew D Krasowski; Sean Ekins
Ligand- and structure-based pregnane X receptor models.
Methods in molecular biology (Clifton, N.J.) 2012;929():359-75.
2012: Ahmet Sacan; Sean Ekins; Sandhya Kortagere
Applications and limitations of in silico models in drug discovery.
Methods in molecular biology (Clifton, N.J.) 2012;910():87-124.
2011: Sean Ekins; Antony John Williams
Finding promiscuous old drugs for new uses.
Pharmaceutical research 2011;28(8):1785-91.
2011: Sean Ekins; Antony John Williams; Matthew D Krasowski; Joel S Freundlich
In silico repositioning of approved drugs for rare and neglected diseases.
Drug discovery today 2011;16(7-8):298-310.
2011: Matthew D Krasowski; Ai Ni; lee hagey; Sean Ekins
Evolution of promiscuous nuclear hormone receptors: LXR, FXR, VDR, PXR, and CAR.
Molecular and cellular endocrinology 2011;334(1-2):39-48.
2011: Sean Ekins; Joel S Freundlich; Inhee Choi; Malabika Sarker; Carolyn Talcott
Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery.
Trends in microbiology 2011;19(2):65-74.
2011: Yongmei Pan; Linhao Li; Gregory Kim; Sean Ekins; Hongbing Wang; Peter Swaan
Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screening.
Drug metabolism and disposition: the biological fate of chemicals 2011;39(2):337-44.
2011: Matthew D Krasowski; Ni Ai; lee hagey; Erin M Kollitz; Seth W Kullman; Erica J Reschly; Sean Ekins
The evolution of farnesoid X, vitamin D, and pregnane X receptors: insights from the green-spotted pufferfish (Tetraodon nigriviridis) and other non-mammalian species.
BMC biochemistry 2011;12():5.
2010: Lei Diao; Sean Ekins; James E. Polli
Quantitative structure activity relationship for inhibition of human organic cation/carnitine transporter.
Molecular pharmaceutics 2010;7(6):2120-31.
2010: Sean Ekins; Antony John Williams
When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?
Drug discovery today 2010;15(19-20):812-5.
2010: Sean Ekins; Rishi R Gupta; Eric Gifford; Barry Bunin; Chris L Waller
Chemical space: missing pieces in cheminformatics.
Pharmaceutical research 2010;27(10):2035-9.
2010: Xiaowan Zheng; Lei Diao; Sean Ekins; James E. Polli
Why we should be vigilant: drug cytotoxicity observed with in vitro transporter inhibition studies.
Biochemical pharmacology 2010;80(7):1087-92.
2010: Sandhya Kortagere; Matthew D Krasowski; Erica J Reschly; Madhukumar Venkatesh; venkatesh madhukumar; Sean Ekins
Evaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database.
Environmental health perspectives 2010;118(10):1412-7.
2010: Sean Ekins; J Dana Honeycutt; James T Metz
Evolving molecules using multi-objective optimization: applying to ADME/Tox.
Drug discovery today 2010;15(11-12):451-60.
2010: Sandhya Kortagere; Sean Ekins
Troubleshooting computational methods in drug discovery.
Journal of pharmacological and toxicological methods 2010;61(2):67-75.
2010: Sean Ekins; Antony John Williams
Reaching out to collaborators: crowdsourcing for pharmaceutical research.
Pharmaceutical research 2010;27(3):393-5.
2010: Sean Ekins; Antony John Williams
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development.
Lab on a chip 2010;10(1):13-22.
2010: Praveen M Bahadduri; James E. Polli; Peter Swaan; Sean Ekins
Targeting drug transporters - combining in silico and in vitro approaches to predict in vivo.
Methods in molecular biology (Clifton, N.J.) 2010;637():65-103.
2009: Sean Ekins; Sandhya Kortagere; Manisha Iyer; Erica J Reschly; Markus A Lill; Matthew R Redinbo; Matthew D Krasowski
Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR.
PLoS computational biology 2009;5(12):e1000594.
2009: zheng xiaowan; Sean Ekins; Jean-Pierre Raufman; James E. Polli
Computational models for drug inhibition of the human apical sodium-dependent bile acid transporter.
Molecular pharmaceutics 2009;6(5):1591-603.
2009: Dmitriy Chekmarev; Vladyslav Kholodovych; Sandhya Kortagere; WILLIAM J WELSH; Sean Ekins
Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors.
Pharmaceutical research 2009;26(9):2216-24.
2009: Yan Ivanenkov; Nikolay P Savchuk; Sean Ekins; Konstantin V Balakin
Computational mapping tools for drug discovery.
Drug discovery today 2009;14(15-16):767-75.
2009: Lei Diao; Sean Ekins; James E. Polli
Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing.
Pharmaceutical research 2009;26(8):1890-900.
2009: Matthew D Krasowski; Mohamed G Siam; Manisha Iyer; Anthony F Pizon; Spiros Giannoutsos; Sean Ekins
Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays.
Clinical chemistry 2009;55(6):1203-13.
2009: Matthew D Krasowski; Mohamed G Siam; Manisha Iyer; Sean Ekins
Molecular similarity methods for predicting cross-reactivity with therapeutic drug monitoring immunoassays.
Therapeutic drug monitoring 2009;31(3):337-44.
2009: Yvonne S Lin; Kazuto Yasuda; Mahfoud Assem; Cynthia Cline; Joe Barber; Chia-Wei Li; Vladyslav Kholodovych; Ni Ai; J Don Chen; WILLIAM J WELSH; Sean Ekins; Erin G Schuetz
The major human pregnane X receptor (PXR) splice variant, PXR.2, exhibits significantly diminished ligand-activated transcriptional regulation.
Drug metabolism and disposition: the biological fate of chemicals 2009;37(6):1295-304.
2009: Ni Ai; Matthew D Krasowski; WILLIAM J WELSH; Sean Ekins
Understanding nuclear receptors using computational methods.
Drug discovery today 2009;14(9-10):486-94.
2009: Sean Ekins; Alexander Tropsha
A turning point for blood-brain barrier modeling.
Pharmaceutical research 2009;26(5):1283-4.
2009: Sandhya Kortagere; Dmitriy Chekmarev; WILLIAM J WELSH; Sean Ekins
Hybrid scoring and classification approaches to predict human pregnane X receptor activators.
Pharmaceutical research 2009;26(4):1001-11.
2009: Sandhya Kortagere; Matthew D Krasowski; Sean Ekins
The importance of discerning shape in molecular pharmacology.
Trends in pharmacological sciences 2009;30(3):138-47.
2009: Matthew D Krasowski; Anthony F Pizon; Mohamed G Siam; Spiros Giannoutsos; Manisha Iyer; Sean Ekins
Using molecular similarity to highlight the challenges of routine immunoassay-based drug of abuse/toxicology screening in emergency medicine.
BMC emergency medicine 2009;9():5.
2008: Philip Marcus; Renée J G Arnold; Sean Ekins; Patricia Sacco; Marc Massanari; S Stanley Young; James F Donohue; Don Bukstein
A retrospective randomized study of asthma control in the US: results of the CHARIOT study.
Current medical research and opinion 2008;24(12):3443-52.
2008: Peter Swaan; Timothy Bensman; Praveen M Bahadduri; Mark W Hall; Anasuya Sarkar; Shengying Bao; Chandra M Khantwal; Sean Ekins; Daren L Knoell
Bacterial peptide recognition and immune activation facilitated by human peptide transporter PEPT2.
American journal of respiratory cell and molecular biology 2008;39(5):536-42.
2008: Matthew D Krasowski; Erica J Reschly; Sean Ekins
Intrinsic disorder in nuclear hormone receptors.
Journal of proteome research 2008;7(10):4359-72.
2008: Sean Ekins; Vladyslav Kholodovych; Ni Ai; Michael Sinz; Joseph Gal; Lajos Gera; WILLIAM J WELSH; Kenneth Bachmann; Sridhar Mani
Computational discovery of novel low micromolar human pregnane X receptor antagonists.
Molecular pharmacology 2008;74(3):662-72.
2008: Sandhya Kortagere; Sean Ekins; WILLIAM J WELSH
Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships.
Journal of molecular graphics & modelling 2008;27(2):170-7.
2008: Kazuto Yasuda; Aarati Ranade; Raman Venkataramanan; Stephen Strom; Jonathan Chupka; Sean Ekins; Erin Schuetz; Kenneth Bachmann
A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine.
Drug metabolism and disposition: the biological fate of chemicals 2008;36(8):1689-97.
2008: Sandhya Kortagere; Dmitriy Chekmarev; WILLIAM J WELSH; Sean Ekins
New predictive models for blood-brain barrier permeability of drug-like molecules.
Pharmaceutical research 2008;25(8):1836-45.
2008: akash khandelwal; Matthew D Krasowski; Erica J Reschly; Michael W Sinz; Peter Swaan; Sean Ekins
Machine learning methods and docking for predicting human pregnane X receptor activation.
Chemical research in toxicology 2008;21(7):1457-67.
2008: Erica J Reschly; Ni Ai; Sean Ekins; WILLIAM J WELSH; lee hagey; Alan Hofmann; Matthew D Krasowski
Evolution of the bile salt nuclear receptor FXR in vertebrates.
Journal of lipid research 2008;49(7):1577-87.
2008: Sean Ekins; Manisha Iyer; Matthew D Krasowski; Evan D Kharasch
Molecular characterization of CYP2B6 substrates.
Current drug metabolism 2008;9(5):363-73.
2008: Dmitriy S Chekmarev; Vladyslav Kholodovych; Konstantin V Balakin; Yan Ivanenkov; Sean Ekins; WILLIAM J WELSH
Shape signatures: new descriptors for predicting cardiotoxicity in silico.
Chemical research in toxicology 2008;21(6):1304-14.
2008: Erica J Reschly; Ni Ai; WILLIAM J WELSH; Sean Ekins; lee hagey; Matthew D Krasowski
Ligand specificity and evolution of liver X receptors.
The Journal of steroid biochemistry and molecular biology 2008;110(1-2):83-94.
2008: Hongyu Zhou; Shuhong Wu; Shumei Zhai; Aifeng Liu; Ying Sun; Rongshi Li; Ying Zhang; Sean Ekins; Peter Swaan; Bingliang Fang; Bin Zhang; Bing Yan
Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drug-resistant lung cancer cells.
Journal of medicinal chemistry 2008;51(5):1242-51.
2008: Sean Ekins; Erica J Reschly; lee hagey; Matthew D Krasowski
Evolution of pharmacologic specificity in the pregnane X receptor.
BMC evolutionary biology 2008;8():103.
2007: akash khandelwal; Praveen M Bahadduri; Cheng Chang; James E. Polli; Peter Swaan; Sean Ekins
Computational models to assign biopharmaceutics drug disposition classification from molecular structure.
Pharmaceutical research 2007;24(12):2249-62.
2007: Sean Ekins; Gerhard F Ecker; Peter Chiba; Peter Swaan
Future directions for drug transporter modelling.
Xenobiotica; the fate of foreign compounds in biological systems 2007;37(10-11):1152-70.
2007: Maggie A Z Hupcey; Sean Ekins
Improving the drug selection and development process for combination devices.
Drug discovery today 2007;12(19-20):844-52.
2007: Sean Ekins; Cheng Chang; Sridhar Mani; Matthew D Krasowski; Erica J Reschly; Manisha Iyer; Vladyslav Kholodovych; Ni Ai; WILLIAM J WELSH; Michael Sinz; Peter Swaan; Rachana Patel; Kenneth Bachmann
Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites.
Molecular pharmacology 2007;72(3):592-603.
2007: Sean Ekins; Jordi Mestres; B Testa
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling.
British journal of pharmacology 2007;152(1):9-20.
2007: Sean Ekins; Jordi Mestres; B Testa
In silico pharmacology for drug discovery: applications to targets and beyond.
British journal of pharmacology 2007;152(1):21-37.
2007: David R Jones; Sean Ekins; Lang Li; Stephen D Hall
Computational approaches that predict metabolic intermediate complex formation with CYP3A4 (+b5).
Drug metabolism and disposition: the biological fate of chemicals 2007;35(9):1466-75.
2007: Sean Ekins; Dayna C Mankowski; Dennis J Hoover; Michael P Lawton; Judith L Treadway; H James Harwood
Three-dimensional quantitative structure-activity relationship analysis of human CYP51 inhibitors.
Drug metabolism and disposition: the biological fate of chemicals 2007;35(3):493-500.
2007: Mark J Embrechts; Sean Ekins
Classification of metabolites with kernel-partial least squares (K-PLS).
Drug metabolism and disposition: the biological fate of chemicals 2007;35(3):325-7.
2007: Larry J Jolivette; Sean Ekins
Methods for predicting human drug metabolism.
Advances in clinical chemistry 2007;43():131-76.
2007: Sean Ekins; Yuri Nikolsky; Andrej Bugrim; Eugene Kirillov; Tatiana Nikolskaya
Pathway mapping tools for analysis of high content data.
Methods in molecular biology (Clifton, N.J.) 2007;356():319-50.
2006: Cheng Chang; Praveen M Bahadduri; James E. Polli; Peter Swaan; Sean Ekins
Rapid identification of P-glycoprotein substrates and inhibitors.
Drug metabolism and disposition: the biological fate of chemicals 2006;34(12):1976-84.
2006: Cheng Chang; Sean Ekins; Praveen M Bahadduri; Peter Swaan
Pharmacophore-based discovery of ligands for drug transporters.
Advanced drug delivery reviews 2006;58(12-13):1431-50.
2006: Sean Ekins; Jun Shimada; Cheng Chang
Application of data mining approaches to drug delivery.
Advanced drug delivery reviews 2006;58(12-13):1409-30.
2006: Sean Ekins; Andrej Bugrim; L Brovold; Eugene Kirillov; Yuri Nikolsky; Eugene A Rakhmatulin; S Sorokina; Andy Ryabov; T Serebryiskaya; A Melnikov; J Metz; Tatiana Nikolskaya
Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms.
Xenobiotica; the fate of foreign compounds in biological systems 2006;36(10-11):877-901.
2006: Sean Ekins; Konstantin V Balakin; Nikolay P Savchuk; Yan Ivanenkov
Insights for human ether-a-go-go-related gene potassium channel inhibition using recursive partitioning and Kohonen and Sammon mapping techniques.
Journal of medicinal chemistry 2006;49(17):5059-71.
2006: William J Crumb; Sean Ekins; R Sarazan; James H Wikel; Steven A Wrighton; Christopher Carlson; Charles Beasley
Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis.
Pharmaceutical research 2006;23(6):1133-43.
2006: Sean Ekins; Sergey Andreyev; Andy Ryabov; Eugene Kirillov; Eugene A Rakhmatulin; Svetlana Sorokina; Andrej Bugrim; Tatiana Nikolskaya
A combined approach to drug metabolism and toxicity assessment.
Drug metabolism and disposition: the biological fate of chemicals 2006;34(3):495-503.
2006: Sean Ekins
Systems-ADME/Tox: resources and network approaches.
Journal of pharmacological and toxicological methods 2006;53(1):38-66.
2005: Peter Swaan; Sean Ekins
Reengineering the pharmaceutical industry by crash-testing molecules.
Drug discovery today 2005;10(17):1191-200.
2005: Sean Ekins; Sergey Andreyev; Andy Ryabov; Eugene Kirillov; Eugene A Rakhmatulin; Andrej Bugrim; Tatiana Nikolskaya
Computational prediction of human drug metabolism.
Expert opinion on drug metabolism & toxicology 2005;1(2):303-24.
2005: Cheng Chang; K Sandy Pang; Peter Swaan; Sean Ekins
Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1 and human OATP1B1.
The Journal of pharmacology and experimental therapeutics 2005;314(2):533-41.
2005: Yuri Nikolsky; Sean Ekins; Tatiana Nikolskaya; Andrej Bugrim
A novel method for generation of signature networks as biomarkers from complex high throughput data.
Toxicology letters 2005;158(1):20-9.
2005: Konstantin V Balakin; Yan Ivanenkov; Nikolay P Savchuk; Andrey A Ivashchenko; Sean Ekins
Comprehensive computational assessment of ADME properties using mapping techniques.
Current drug discovery technologies 2005;2(2):99-113.
2005: Sean Ekins; Jeffrey S Johnston; Praveen M Bahadduri; Vanessa M D'Souza; Abhijit Ray; Cheng Chang; Peter Swaan
In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors.
Pharmaceutical research 2005;22(4):512-7.
2005: Sean Ekins; Yuri Nikolsky; Tatiana Nikolskaya
Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity.
Trends in pharmacological sciences 2005;26(4):202-9.
2005: Wendy M Suhre; Sean Ekins; Cheng Chang; Peter Swaan; Stephen H Wright
Molecular determinants of substrate/inhibitor binding to the human and rabbit renal organic cation transporters hOCT2 and rbOCT2.
Molecular pharmacology 2005;67(4):1067-77.
2005: Sean Ekins; Eugene Kirillov; Eugene A Rakhmatulin; Tatiana Nikolskaya
A novel method for visualizing nuclear hormone receptor networks relevant to drug metabolism.
Drug metabolism and disposition: the biological fate of chemicals 2005;33(3):474-81.
2004: Konstantin V Balakin; Sean Ekins; Andrej Bugrim; Yan Ivanenkov; Dmitry Korolev; Yuri Nikolsky; Andrey A Ivashchenko; Nikolay P Savchuk; Tatiana Nikolskaya
Quantitative structure-metabolism relationship modeling of metabolic N-dealkylation reaction rates.
Drug metabolism and disposition: the biological fate of chemicals 2004;32(10):1111-20.
2004: Konstantin V Balakin; Sean Ekins; Andrej Bugrim; Yan Ivanenkov; Dmitry Korolev; Yuri Nikolsky; Andrey V Skorenko; Andrey A Ivashchenko; Nikolay P Savchuk; Tatiana Nikolskaya
Kohonen maps for prediction of binding to human cytochrome P450 3A4.
Drug metabolism and disposition: the biological fate of chemicals 2004;32(10):1183-9.
2004: Kenneth Bachmann; Hiral Patel; Zaid Batayneh; James Slama; Donald White; Julie Posey; Sean Ekins; David Gold; Lidia C Sambucetti
PXR and the regulation of apoA1 and HDL-cholesterol in rodents.
Pharmacological research : the official journal of the Italian Pharmacological Society 2004;50(3):237-46.
2004: Sean Ekins
Predicting undesirable drug interactions with promiscuous proteins in silico.
Drug discovery today 2004;9(6):276-85.
2003: Dayna C Mankowski; Sean Ekins
Prediction of human drug metabolizing enzyme induction.
Current drug metabolism 2003;4(5):381-91.
2003: Sean Ekins; Jennifer Berbaum; Richard K Harrison
Generation and validation of rapid computational filters for cyp2d6 and cyp3a4.
Drug metabolism and disposition: the biological fate of chemicals 2003;31(9):1077-80.
2003: Sean Ekins
In silico approaches to predicting drug metabolism, toxicology and beyond.
Biochemical Society transactions 2003;31(Pt 3):611-4.
2003: Sean Ekins; David M Stresser; J Andrew Williams
In vitro and pharmacophore insights into CYP3A enzymes.
Trends in pharmacological sciences 2003;24(4):161-6.
2003: Dallas Bednarczyk; Sean Ekins; James H Wikel; Stephen H Wright
Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1.
Molecular pharmacology 2003;63(3):489-98.
2002: Sean Ekins; Leonid Mirny; Erin G Schuetz
A ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR, LXRalpha, and LXRbeta.
Pharmaceutical research 2002;19(12):1788-800.
2002: Eric Y Zhang; Gregory T Knipp; Sean Ekins; Peter Swaan
Structural biology and function of solute transporters: implications for identifying and designing substrates.
Drug metabolism reviews 2002;34(4):709-50.
2002: Feng Gao; Diane L Johnson; Sean Ekins; John Janiszewski; Kevin G Kelly; R Daniel Meyer; Michael West
Optimizing higher throughput methods to assess drug-drug interactions for CYP1A2, CYP2C9, CYP2C19, CYP2D6, rCYP2D6, and CYP3A4 in vitro using a single point IC(50).
Journal of biomolecular screening 2002;7(4):373-82.
2002: Brian T Ethell; Sean Ekins; Jibo Wang; Brian Burchell
Quantitative structure activity relationships for the glucuronidation of simple phenols by expressed human UGT1A6 and UGT1A9.
Drug metabolism and disposition: the biological fate of chemicals 2002;30(6):734-8.
2002: Sean Ekins; Bruno Boulanger; Peter Swaan; Maggie A Z Hupcey
Towards a new age of virtual ADME/TOX and multidimensional drug discovery.
Journal of computer-aided molecular design 2002;16(5-6):381-401.
2002: Sean Ekins; Richard B Kim; Brenda F Leake; Anne H Dantzig; Erin G Schuetz; Lu-Bin Lan; Kazuto Yasuda; Robert L Shepard; Mark A Winter; John D Schuetz; James H Wikel; Steven A Wrighton
Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates.
Molecular pharmacology 2002;61(5):974-81.
2002: Sean Ekins; Richard B Kim; Brenda F Leake; Anne H Dantzig; Erin G Schuetz; Lu-Bin Lan; Kazuto Yasuda; Robert L Shepard; Mark A Winter; John D Schuetz; James H Wikel; Steven A Wrighton
Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein.
Molecular pharmacology 2002;61(5):964-73.
2002: Sean Ekins; William J Crumb; R Sarazan; James H Wikel; Steven A Wrighton
Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel.
The Journal of pharmacology and experimental therapeutics 2002;301(2):427-34.
2002: Marcel J de Groot; Sean Ekins
Pharmacophore modeling of cytochromes P450.
Advanced drug delivery reviews 2002;54(3):367-83.
2002: Eric Y Zhang; Mitch A Phelps; Chang Cheng; Sean Ekins; Peter Swaan
Modeling of active transport systems.
Advanced drug delivery reviews 2002;54(3):329-54.
2002: Sean Ekins; Erin Schuetz
The PXR crystal structure: the end of the beginning.
Trends in pharmacological sciences 2002;23(2):49-50.
2002: Sean Ekins; Bruno Boulanger; Peter Swaan; Maggie A Z Hupcey
Towards a new age of virtual ADME/TOX and multidimensional drug discovery.
Molecular diversity 2002;5(4):255-75.
2002: Sean Ekins; John Rose
In silico ADME/Tox: the state of the art.
Journal of molecular graphics & modelling 2002;20(4):305-9.
2002: Sean Ekins; Jon A Erickson
A pharmacophore for human pregnane X receptor ligands.
Drug metabolism and disposition: the biological fate of chemicals 2002;30(1):96-9.
2001: Sean Ekins; Gregory L Durst; Robert E Stratford; D A Thorner; R Lewis; RJ Loncharich; James H Wikel
Three-dimensional quantitative structure-permeability relationship analysis for a series of inhibitors of rhinovirus replication.
Journal of chemical information and computer sciences 2001;41(6):1578-86.
2001: Sean Ekins; Marcel J de Groot; J P Jones
Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites.
Drug metabolism and disposition: the biological fate of chemicals 2001;29(7):936-44.
2001: Sean Ekins; Steven A Wrighton
Application of in silico approaches to predicting drug--drug interactions.
Journal of pharmacological and toxicological methods 2001;45(1):65-9.
2000: Sean Ekins; R S Obach
Three-dimensional quantitative structure activity relationship computational approaches for prediction of human in vitro intrinsic clearance.
The Journal of pharmacology and experimental therapeutics 2000;295(2):463-73.
2000: J M Margolis; John P O'Donnell; Dayna C Mankowski; Sean Ekins; R Scott Obach
(R)-, (S)-, and racemic fluoxetine N-demethylation by human cytochrome P450 enzymes.
Drug metabolism and disposition: the biological fate of chemicals 2000;28(10):1187-91.
2000: Dayna C Mankowski; Michael P Lawton; Sean Ekins
Characterization of transgenic mouse strains using six human hepatic cytochrome P450 probe substrates.
Xenobiotica; the fate of foreign compounds in biological systems 2000;30(8):745-54.
2000: Sean Ekins; G Bravi; Shelly N Binkley; Jennifer S Gillespie; Barbara J Ring; James H Wikel; Steven A Wrighton
Three- and four-dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors.
Drug metabolism and disposition: the biological fate of chemicals 2000;28(8):994-1002.
2000: Sean Ekins; Barbara J Ring; J Grace; D J McRobie-Belle; Steven A Wrighton
Present and future in vitro approaches for drug metabolism.
Journal of pharmacological and toxicological methods 2000;44(1):313-24.
2000: Sean Ekins; C L Waller; Peter Swaan; G Cruciani; Steven A Wrighton; James H Wikel
Progress in predicting human ADME parameters in silico.
Journal of pharmacological and toxicological methods 2000;44(1):251-72.
1999: Dayna C Mankowski; K J Laddison; P A Christopherson; Sean Ekins; Donald Tweedie; Michael P Lawton
Molecular cloning, expression, and characterization of CYP2D17 from cynomolgus monkey liver.
Archives of biochemistry and biophysics 1999;372(1):189-96.
1999: Sean Ekins; G Bravi; James H Wikel; Steven A Wrighton
Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates.
The Journal of pharmacology and experimental therapeutics 1999;291(1):424-33.
1999: Sean Ekins; G Bravi; Shelly N Binkley; Jennifer S Gillespie; Barbara J Ring; James H Wikel; Steven A Wrighton
Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors.
Pharmacogenetics 1999;9(4):477-89.
1999: Sean Ekins; Steven A Wrighton
The role of CYP2B6 in human xenobiotic metabolism.
Drug metabolism reviews 1999;31(3):719-54.
1999: Sean Ekins; G Bravi; Shelly N Binkley; Jennifer S Gillespie; Barbara J Ring; James H Wikel; Steven A Wrighton
Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors.
The Journal of pharmacology and experimental therapeutics 1999;290(1):429-38.
1999: Sean Ekins; G Bravi; Barbara J Ring; T A Gillespie; Jennifer S Gillespie; Mark R VandenBranden; Steven A Wrighton; James H Wikel
Three-dimensional quantitative structure activity relationship analyses of substrates for CYP2B6.
The Journal of pharmacology and experimental therapeutics 1999;288(1):21-9.
1998: Sean Ekins; Barbara J Ring; Shelly N Binkley; Stephen D Hall; Steven A Wrighton
Autoactivation and activation of the cytochrome P450s.
International journal of clinical pharmacology and therapeutics 1998;36(12):642-51.
1998: Mark R VandenBranden; Steven A Wrighton; Sean Ekins; Jennifer S Gillespie; Shelly N Binkley; Barbara J Ring; M G Gadberry; D C Mullins; S C Strom; Charles B Jensen
Alterations of the catalytic activities of drug-metabolizing enzymes in cultures of human liver slices.
Drug metabolism and disposition: the biological fate of chemicals 1998;26(11):1063-8.
1998: Sean Ekins; Mark R VandenBranden; Barbara J Ring; Jennifer S Gillespie; TJ Yang; Harry V Gelboin; Steven A Wrighton
Further characterization of the expression in liver and catalytic activity of CYP2B6.
The Journal of pharmacology and experimental therapeutics 1998;286(3):1253-9.
1997: Sean Ekins; Mark R VandenBranden; Barbara J Ring; Steven A Wrighton
Examination of purported probes of human CYP2B6.
Pharmacogenetics 1997;7(3):165-79.
1996: Sean Ekins
Past, present, and future applications of precision-cut liver slices for in vitro xenobiotic metabolism.
Drug metabolism reviews 1996;28(4):591-623.
1996: Sean Ekins; J A Williams; Graeme I Murray; M D Burke; N C Marchant; J Engeset; Gabrielle M Hawksworth
Xenobiotic metabolism in rat, dog, and human precision-cut liver slices, freshly isolated hepatocytes, and vitrified precision-cut liver slices.
Drug metabolism and disposition: the biological fate of chemicals 1996;24(9):990-5.
1996: Sean Ekins
Short-term maintenance of phase I and II metabolism in precision-cut liver slices in dynamic organ culture.
Drug metabolism and disposition: the biological fate of chemicals 1996;24(3):364-6.
1995: Sean Ekins; Graeme I Murray; M D Burke; J A Williams; N C Marchant; Gabrielle M Hawksworth
Quantitative differences in phase I and II metabolism between rat precision-cut liver slices and isolated hepatocytes.
Drug metabolism and disposition: the biological fate of chemicals 1995;23(11):1274-9.