sean ekins PhD, DSc

Location
Fuquay Varina, North Carolina, United States
Discipline
Biological Sciences
Interests
Computational ADME/Tox, Computational Drug Discovery
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About

http://www.collabchem.com/cv_seanekins/
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Publications

Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models

Williams A, Wilbanks J, Ekins S

PLoS Computational Biology (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity

Ekins S, Nikolsky Y, Nikolskaya T

Trends Pharmacol Sci (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel

Ekins S, Crumb W, Sarazan R, Wikel J, Wrighton S

J Pharmacol Exp Ther (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A novel method for visualizing nuclear hormone receptor networks relevant to drug metabolism

Ekins S, Kirillov E, Rakhmatulin E, Nikolskaya T

Drug Metab Dispos (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational mapping tools for drug discovery

Ivanenkov Y, Savchuk N, Ekins S, Balakin K

Drug Discov Today (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling

Ekins S, Mestres J, Testa B

Br J Pharmacol (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Pharmacophore-based discovery of ligands for drug transporters

Chang C, Ekins S, Bahadduri P, Swaan P

Adv Drug Deliv Rev (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-dimensional quantitative structure-permeability relationship analysis for a series of inhibitors of rhinovirus replication

Ekins S, Durst G, Stratford R, Thorner D, Lewis R, Loncharich R et al.

J Chem Inf Comput Sci (2001)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In silico pharmacology for drug discovery: applications to targets and beyond

Ekins S, Mestres J, Testa B

Br J Pharmacol (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates

Ekins S, Kim R, Leake B, Dantzig A, Schuetz E, Lan L et al.

Mol Pharmacol (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Comprehensive computational assessment of ADME properties using mapping techniques

Balakin K, Ivanenkov Y, Savchuk N, Ivashchenko A, Ekins S

Curr Drug Discov Technol (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

Ekins S, Freundlich J, Choi I, Sarker M, Talcott C

Trends Microbiol (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Future directions for drug transporter modelling

Ekins S, Ecker G, Chiba P, Swaan P

Xenobiotica (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites

Ekins S, de Groot M, Jones J

Drug Metab Dispos (2001)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?

Ekins S, Williams A

Drug Discov Today (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Application of in silico approaches to predicting drug--drug interactions

Ekins S, Wrighton S

J Pharmacol Toxicol Methods (2001)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Molecular determinants of substrate/inhibitor binding to the human and rabbit renal organic cation transporters hOCT2 and rbOCT2

Suhre W, Ekins S, Chang C, Swaan P, Wright S

Mol Pharmacol (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Understanding nuclear receptors using computational methods

Ai N, Krasowski M, Welsh W, Ekins S

Drug Discov Today (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors

Ekins S, Bravi G, Binkley S, Gillespie J, Ring B, Wikel J et al.

J Pharmacol Exp Ther (1999)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Bacterial peptide recognition and immune activation facilitated by human peptide transporter PEPT2

Swaan P, Bensman T, Bahadduri P, Hall M, Sarkar A, Bao S et al.

Am J Respir Cell Mol Biol (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Hybrid scoring and classification approaches to predict human pregnane X receptor activators

Kortagere S, Chekmarev D, Welsh W, Ekins S

Pharm Res (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays

Krasowski M, Siam M, Iyer M, Pizon A, Giannoutsos S, Ekins S

Clin Chem (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Improving the drug selection and development process for combination devices

Hupcey M, Ekins S

Drug Discov Today (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A novel method for generation of signature networks as biomarkers from complex high throughput data

Nikolsky Y, Ekins S, Nikolskaya T, Bugrim A

Toxicol Lett (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Modeling of active transport systems

Zhang E, Phelps M, Cheng C, Ekins S, Swaan P

Adv Drug Deliv Rev (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery

Hohman M, Gregory K, Chibale K, Smith P, Ekins S, Bunin B

Drug Discov Today (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Predicting undesirable drug interactions with promiscuous proteins in silico

Ekins S

Drug Discov Today (2004)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A combined approach to drug metabolism and toxicity assessment

Ekins S, Andreyev S, Ryabov A, Kirillov E, Rakhmatulin E, Sorokina S et al.

Drug Metab Dispos (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The major human pregnane X receptor (PXR) splice variant, PXR.2, exhibits significantly diminished ligand-activated transcriptional regulation

Lin Y, Yasuda K, Assem M, Cline C, Barber J, Li C et al.

Drug Metab Dispos (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR

Ekins S, Kortagere S, Iyer M, Reschly E, Lill M, Redinbo M et al.

PLoS Comput Biol (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Systems-ADME/Tox: resources and network approaches

Ekins S

J Pharmacol Toxicol Methods (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-dimensional quantitative structure activity relationship analyses of substrates for CYP2B6

Ekins S, Bravi G, Ring B, Gillespie T, Gillespie J, Vandenbranden M et al.

J Pharmacol Exp Ther (1999)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1 and human OATP1B1

Chang C, Pang K, Swaan P, Ekins S

J Pharmacol Exp Ther (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Structural biology and function of solute transporters: implications for identifying and designing substrates

Zhang E, Knipp G, Ekins S, Swaan P

Drug Metab Rev (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR, LXRalpha, and LXRbeta

Ekins S, Mirny L, Schuetz E

Pharm Res (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Integrated in silico-in vitro strategy for addressing cytochrome P450 3A4 time-dependent inhibition

Zientek M, Stoner C, Ayscue R, Klug-McLeod J, Jiang Y, West M et al.

Chem Res Toxicol (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors

Ekins S, Johnston J, Bahadduri P, D'Souza V, Ray A, Chang C et al.

Pharm Res (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The PXR crystal structure: the end of the beginning

Ekins S, Schuetz E

Trends Pharmacol Sci (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Evolution of pharmacologic specificity in the pregnane X receptor

Ekins S, Reschly E, Hagey L, Krasowski M

BMC Evol Biol (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In silico repositioning of approved drugs for rare and neglected diseases

Ekins S, Williams A, Krasowski M, Freundlich J

Drug Discov Today (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational discovery of novel low micromolar human pregnane X receptor antagonists

Ekins S, Kholodovych V, Ai N, Sinz M, Gal J, Gera L et al.

Mol Pharmacol (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing

Diao L, Ekins S, Polli J

Pharm Res (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drug-resistant lung cancer cells

Zhou H, Wu S, Zhai S, Liu A, Sun Y, Li R et al.

J Med Chem (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In vitro and pharmacophore insights into CYP3A enzymes

Ekins S, Stresser D, Williams J

Trends Pharmacol Sci (2003)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Evolving molecules using multi-objective optimization: applying to ADME/Tox

Ekins S, Honeycutt J, Metz J

Drug Discov Today (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms

Ekins S, Bugrim A, Brovold L, Kirillov E, Nikolsky Y, Rakhmatulin E et al.

Xenobiotica (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational models to assign biopharmaceutics drug disposition classification from molecular structure

Khandelwal A, Bahadduri P, Chang C, Polli J, Swaan P, Ekins S

Pharm Res (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In silico approaches to predicting drug metabolism, toxicology and beyond

Ekins S

Biochem Soc Trans (2003)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Towards a new age of virtual ADME/TOX and multidimensional drug discovery

Ekins S, Boulanger B, Swaan P, Hupcey M

Mol Divers (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The evolution of farnesoid X, vitamin D, and pregnane X receptors: insights from the green-spotted pufferfish (Tetraodon nigriviridis) and other non-mammalian species

Krasowski M, Ai N, Hagey L, Kollitz E, Kullman S, Reschly E et al.

BMC Biochem (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets

Ekins S, Freundlich J

Pharm Res (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Application of data mining approaches to drug delivery

Ekins S, Shimada J, Chang C

Adv Drug Deliv Rev (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

PXR and the regulation of apoA1 and HDL-cholesterol in rodents

Bachmann K, Patel H, Batayneh Z, Slama J, White D, Posey J et al.

Pharmacol Res (2004)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Reengineering the pharmaceutical industry by crash-testing molecules

Swaan P, Ekins S

Drug Discov Today (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Quantitative structure-metabolism relationship modeling of metabolic N-dealkylation reaction rates

Balakin K, Ekins S, Bugrim A, Ivanenkov Y, Korolev D, Nikolsky Y et al.

Drug Metab Dispos (2004)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-dimensional quantitative structure activity relationship computational approaches for prediction of human in vitro intrinsic clearance

Ekins S, Obach R

J Pharmacol Exp Ther (2000)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates

Ekins S, Bravi G, Wikel J, Wrighton S

J Pharmacol Exp Ther (1999)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Kohonen maps for prediction of binding to human cytochrome P450 3A4

Balakin K, Ekins S, Bugrim A, Ivanenkov Y, Korolev D, Nikolsky Y et al.

Drug Metab Dispos (2004)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Prediction of human drug metabolizing enzyme induction

Mankowski D, Ekins S

Curr Drug Metab (2003)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

Ekins S, Williams A

Lab Chip (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

New predictive models for blood-brain barrier permeability of drug-like molecules

Kortagere S, Chekmarev D, Welsh W, Ekins S

Pharm Res (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Why we should be vigilant: drug cytotoxicity observed with in vitro transporter inhibition studies

Zheng X, Diao L, Ekins S, Polli J

Biochem Pharmacol (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein

Ekins S, Kim R, Leake B, Dantzig A, Schuetz E, Lan L et al.

Mol Pharmacol (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Towards a new age of virtual ADME/TOX and multidimensional drug discovery

Ekins S, Boulanger B, Swaan P, Hupcey M

J Comput Aided Mol Des (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Insights for human ether-a-go-go-related gene potassium channel inhibition using recursive partitioning and Kohonen and Sammon mapping techniques

Ekins S, Balakin K, Savchuk N, Ivanenkov Y

J Med Chem (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Troubleshooting computational methods in drug discovery

Kortagere S, Ekins S

J Pharmacol Toxicol Methods (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Molecular similarity methods for predicting cross-reactivity with therapeutic drug monitoring immunoassays

Krasowski M, Siam M, Iyer M, Ekins S

Ther Drug Monit (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1

Bednarczyk D, Ekins S, Wikel J, Wright S

Mol Pharmacol (2003)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Molecular cloning, expression, and characterization of CYP2D17 from cynomolgus monkey liver

Mankowski D, Laddison K, Christopherson P, Ekins S, Tweedie D, Lawton M

Arch Biochem Biophys (1999)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The importance of discerning shape in molecular pharmacology

Kortagere S, Krasowski M, Ekins S

Trends Pharmacol Sci (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Finding promiscuous old drugs for new uses

Ekins S, Williams A

Pharm Res (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

In silico ADME/Tox: the state of the art

Ekins S, Rose J

J Mol Graph Model (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Evolution of the bile salt nuclear receptor FXR in vertebrates

Reschly E, Ai N, Ekins S, Welsh W, Hagey L, Hofmann A et al.

J Lipid Res (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Evaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database

Kortagere S, Krasowski M, Reschly E, Venkatesh M, Mani S, Ekins S

Environ Health Perspect (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Essential metabolites of Mycobacterium tuberculosis and their mimics

Lamichhane G, Freundlich J, Ekins S, Wickramaratne N, Nolan S, Bishai W

MBio (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors

Chekmarev D, Kholodovych V, Kortagere S, Welsh W, Ekins S

Pharm Res (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites

Ekins S, Chang C, Mani S, Krasowski M, Reschly E, Iyer M et al.

Mol Pharmacol (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Further characterization of the expression in liver and catalytic activity of CYP2B6

Ekins S, Vandenbranden M, Ring B, Gillespie J, Yang T, Gelboin H et al.

J Pharmacol Exp Ther (1998)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Chemical space: missing pieces in cheminformatics

Ekins S, Gupta R, Gifford E, Bunin B, Waller C

Pharm Res (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Evolution of promiscuous nuclear hormone receptors: LXR, FXR, VDR, PXR, and CAR.

Krasowski M, Ni A, Hagey L, Ekins S

Molecular and cellular endocrinology (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury □ ABSTRACT :

Ekins S, Williams A, Xu J

Pharmacology (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A collaborative database and computational models for tuberculosis drug discovery.

Ekins S, Bradford J, Dole K, Spektor A, Gregory K, Blondeau D et al.

Molecular bioSystems (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

articles Computational Models for Drug Inhibition of the Human Apical Sodium-Dependent Bile Acid Transporter

Zheng X, Ekins S, Raufman J, Polli J

Molecular Pharmaceutics (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Elucidating the 'Jekyll and Hyde' nature of PXR: the case for discovering antagonists or allosteric antagonists.

Biswas A, Mani S, Redinbo M, Krasowski M, Li H, Ekins S

Pharmaceutical research (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Commentary A Turning Point For Blood – Brain Barrier Modeling

Ekins S, Tropsha A

Brain (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Shape signatures: new descriptors for predicting cardiotoxicity in silico.

Chekmarev D, Kholodovych V, Balakin K, Ivanenkov Y, Ekins S, Welsh W

Chemical research in toxicology (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ligand specificity and evolution of liver X receptors.

Reschly E, Ai N, Welsh W, Ekins S, Hagey L, Krasowski M

The Journal of steroid biochemistry and molecular biology (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Combined computational metabolite prediction and automated structure-based analysis of mass spectrometric data.

Stranz D, Miao S, Campbell S, Maydwell G, Ekins S

Toxicology mechanisms and methods (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-Dimensional Quantitative Structure-Activity Relationship Analysis of Human CYP51 Inhibitors □ ABSTRACT :

Ekins S, Mankowski D, Hoover D, Lawton M, Treadway J, Harwood H

Pharmacology (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis.

Crumb W, Ekins S, Sarazan R, Wikel J, Wrighton S, Carlson C et al.

Pharmaceutical research (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

ALTERATIONS OF THE CATALYTIC ACTIVITIES OF DRUG-METABOLIZING ENZYMES IN CULTURES OF HUMAN LIVER SLICES ABSTRACT :

Vandenbranden M, Wrighton S, Ekins S, Gillespie J, Binkley S, Ring B et al.

Pharmacology (1998)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A PHARMACOPHORE FOR HUMAN PREGNANE X RECEPTOR LIGANDS ABSTRACT :

Erickson J

Pharmacology (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS FOR THE GLUCURONIDATION OF SIMPLE PHENOLS BY EXPRESSED HUMAN UGT1A6 AND UGT1A9 ABSTRACT :

Ethell B, Ekins S, Wang J, Burchell B

Pharmacology (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Optimizing higher throughput methods to assess drug-drug interactions for CYP1A2, CYP2C9, CYP2C19, CYP2D6, rCYP2D6 and CYP3A4 in vitro using a single point IC50

Gao F, Johnson D, Ekins S, Janiszewski J, Kelly K, Meyer R et al.

J Biomol Screen (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Identification and Validation of Novel hPXR Activators Amongst Prescribed Drugs via Ligand-Based Virtual Screening

Pan Y, Li L, Kim G, Ekins S, Wang H, Swaan P

Drug Metab Dispos (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A retrospective randomized study of asthma control in the US: results of the CHARIOT study

Marcus P, Arnold R, Ekins S, Sacco P, Massanari M, Stanley Young S et al.

Curr Med Res Opin (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Quantitative differences in phase I and II metabolism between rat precision-cut liver slices and isolated hepatocytes

Ekins S, Murray G, Burke M, Williams J, Marchant N, Hawksworth G

Drug Metab Dispos (1995)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Pharmacophore modeling of cytochromes P450

de Groot M, Ekins S

Adv Drug Deliv Rev (2002)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine

Yasuda K, Ranade A, Venkataramanan R, Strom S, Chupka J, Ekins S et al.

Drug Metab Dispos (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Characterization of transgenic mouse strains using six human hepatic cytochrome P450 probe substrates

Mankowski D, Lawton M, Ekins S

Xenobiotica (2000)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The role of CYP2B6 in human xenobiotic metabolism

Ekins S, Wrighton S

Drug Metab Rev (1999)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Alternative business models for drug discovery

Bunin B, Ekins S

Drug Discov Today (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Activation of a tunicate (Ciona intestinalis) xenobiotic receptor orthologue by both natural toxins and synthetic toxicants

Fidler A, Holland P, Reschly E, Ekins S, Krasowski M

Toxicon (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational prediction of human drug metabolism

Ekins S, Andreyev S, Ryabov A, Kirillov E, Rakhmatulin E, Bugrim A et al.

Expert Opin Drug Metab Toxicol (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Short-term maintenance of phase I and II metabolism in precision-cut liver slices in dynamic organ culture

Ekins S

Drug Metab Dispos (1996)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Past, present, and future applications of precision-cut liver slices for in vitro xenobiotic metabolism

Ekins S

Drug Metab Rev (1996)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

(R)-, (S)-, and racemic fluoxetine N-demethylation by human cytochrome P450 enzymes

Margolis J, O'Donnell J, Mankowski D, Ekins S, Obach R

Drug Metab Dispos (2000)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differentially activated in vitro

Howarth D, Hagey L, Law S, Ai N, Krasowski M, Ekins S et al.

Aquat Toxicol (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Reaching out to collaborators: crowdsourcing for pharmaceutical research

Ekins S, Williams A

Pharm Res (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Examination of purported probes of human CYP2B6

Ekins S, VandenBranden M, Ring B, Wrighton S

Pharmacogenetics (1997)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships

Kortagere S, Ekins S, Welsh W

J Mol Graph Model (2008)

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Computational approaches that predict metabolic intermediate complex formation with CYP3A4 (+b5)

Jones D, Ekins S, Li L, Hall S

Drug Metab Dispos (2007)

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Xenobiotic metabolism in rat, dog, and human precision-cut liver slices, freshly isolated hepatocytes, and vitrified precision-cut liver slices

Ekins S, Williams J, Murray G, Burke M, Marchant N, Engeset J et al.

Drug Metab Dispos (1996)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Quantitative structure activity relationship for inhibition of human organic cation/carnitine transporter

Diao L, Ekins S, Polli J

Mol Pharm (2010)

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Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors

Ekins S, Bravi G, Binkley S, Gillespie J, Ring B, Wikel J et al.

Pharmacogenetics (1999)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Methods for predicting human drug metabolism

Jolivette L, Ekins S

Adv Clin Chem (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Rapid identification of P-glycoprotein substrates and inhibitors

Chang C, Bahadduri P, Polli J, Swaan P, Ekins S

Drug Metab Dispos (2006)

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Classification of metabolites with kernel-partial least squares (K-PLS)

Embrechts M, Ekins S

Drug Metab Dispos (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Molecular characterization of CYP2B6 substrates

Ekins S, Iyer M, Krasowski M, Kharasch E

Curr Drug Metab (2008)

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Three- and four-dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors

Ekins S, Bravi G, Binkley S, Gillespie J, Ring B, Wikel J et al.

Drug Metab Dispos (2000)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Competitive collaboration in the pharmaceutical and biotechnology industry

Bingham A, Ekins S

Drug Discov Today (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Present and future in vitro approaches for drug metabolism

Ekins S, Ring B, Grace J, McRobie-Belle D, Wrighton S

J Pharmacol Toxicol Methods (2000)

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Progress in predicting human ADME parameters in silico

Ekins S, Waller C, Swaan P, Cruciani G, Wrighton S, Wikel J

J Pharmacol Toxicol Methods (2000)

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Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

Ekins S, Kaneko T, Lipinski C, Bradford J, Dole K, Spektor A et al.

Mol Biosyst (2010)

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A hybrid approach to advancing quantitative prediction of tissue distribution of basic drugs in human

Poulin P, Ekins S, Theil F

Toxicol Appl Pharmacol (2011)

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Generation and validation of rapid computational filters for cyp2d6 and cyp3a4

Ekins S, Berbaum J, Harrison R

Drug Metab Dispos (2003)

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Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties

Gupta R, Gifford E, Liston T, Waller C, Hohman M, Bunin B et al.

Drug Metab Dispos (2010)

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Using molecular similarity to highlight the challenges of routine immunoassay-based drug of abuse/toxicology screening in emergency medicine

Krasowski M, Pizon A, Siam M, Giannoutsos S, Iyer M, Ekins S

BMC Emerg Med (2009)

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Autoactivation and activation of the cytochrome P450s

Ekins S, Ring B, Binkley S, Hall S, Wrighton S

Int J Clin Pharmacol Ther (1998)

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Targeting drug transporters - combining in silico and in vitro approaches to predict in vivo

Bahadduri P, Polli J, Swaan P, Ekins S

Methods Mol Biol (2010)

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Machine learning methods and docking for predicting human pregnane X receptor activation

Khandelwal A, Krasowski M, Reschly E, Sinz M, Swaan P, Ekins S

Chem Res Toxicol (2008)

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Chemical target and pathway toxicity mechanisms defined in primary human cell systems

Berg E, Yang J, Melrose J, Nguyen D, Privat S, Rosler E et al.

J Pharmacol Toxicol Methods (2010)

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Pathway mapping tools for analysis of high content data

Ekins S, Nikolsky Y, Bugrim A, Kirillov E, Nikolskaya T

Methods Mol Biol (2007)

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Intrinsic disorder in nuclear hormone receptors

Krasowski M, Reschly E, Ekins S

J Proteome Res (2008)

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A quality alert and call for improved curation of public chemistry databases

Williams A, Ekins S

Drug Discov Today (2011)

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Time for cooperation in health economics among the modelling community

Arnold R, Ekins S

Pharmacoeconomics (2010)

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