All Stories

  1. Is deep learning having any impact on ADME/Tox?

    Article • Nature Materials, April 2019, Springer Science + Business Media

    Dr Sean Ekins

  2. Machine learning in drug discovery

    Article • Nature Materials, April 2019, Springer Science + Business Media

    Dr Sean Ekins

  3. New targets for HIV drug discovery

    Article • Drug Discovery Today, March 2019, Elsevier

    Dr Sean Ekins

  4. Comparing different machine learning models for HIV whole cell and reverse transcriptase

    Article • Molecular Pharmaceutics, February 2019, American Chemical Society (ACS)

    Dr Sean Ekins

  5. Investigating drug of abuse immunoassay cross reactivity of vilazodone and metabolites.

    Article • BMC Clinical Pathology, February 2019, Springer Science + Business Media

    Dr Sean Ekins

  6. Industrializing enzyme replacement therapy development

    Article • Molecular Genetics and Metabolism, February 2019, Elsevier

    Dr Sean Ekins

  7. Machine learning for Ebola drug discovery

    Article • ACS Omega, January 2019, American Chemical Society (ACS)

    Dr Sean Ekins

  8. Using machine learning for S. Aureus drug discovery

    Article • Metallomics, January 2019, Oxford University Press (OUP)

    Dr Sean Ekins

  9. Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches

    Article • Molecular Pharmaceutics, December 2018, American Chemical Society (ACS)

    Dr Sean Ekins

  10. An inhibitor for Mtb KasA that binds the active site twice

    Article • mBio, December 2018, ASM Journals

    Dr Sean Ekins

  11. Repurposing for neglected diseases

    Article • Pharmaceutical Research, December 2018, Springer Science + Business Media

    Dr Sean Ekins

  12. A rapid method for estimation of the efficacy of potential antimicrobials in humans and animals by agar diffusion assay

    Article • Chemical Biology & Drug Design, November 2018, Wiley

    Dr Sean Ekins

  13. Characterization of new, efficient Mycobacterium tuberculosis topoisomerase-I inhibitors and their interaction with human ABC multidrug transporters

    Article • PLoS ONE, September 2018, PLOS

    Dr Sean Ekins

  14. Pyronaridine shows in vitro synergy with rifampicin against M. tuberculosis.

    Article • Tuberculosis, September 2018, Elsevier

    Dr Sean Ekins

  15. Comparing Machine learning methods with Estrogen receptor data

    Article • Molecular Pharmaceutics, August 2018, American Chemical Society (ACS)

    Dr Sean Ekins

  16. Families are changing rare disease research (for the better)

    Article • Pharmaceutical Research, August 2018, Springer Science + Business Media

    Dr Sean Ekins

  17. Public Cytotoxicity Bayesian models

    Article • Pharmaceutical Research, June 2018, Springer Science + Business Media

    Dr Sean Ekins

  18. Organic Cation Transporter 2 machine learning models

    Article • Molecular Pharmacology, June 2018, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  19. A review on Zika drug discovery.

    Article • Drug Discovery Today, June 2018, Elsevier

    Dr Sean Ekins

  20. Comparing Machine learning methods with Tuberculosis in vitro data

    Article • Molecular Pharmaceutics, April 2018, American Chemical Society (ACS)

    Dr Sean Ekins

  21. A review using PubMed of drug repurposing

    Article • Drug Discovery Today, March 2018, Elsevier

    Dr Antony John Williams, Dr Sean Ekins

  22. Computational Toxicology

    Article • February 2018, Wiley

    Dr Sean Ekins

  23. Gaps and opportunities in MPS/ML for small rare disease companies to address

    Article • Molecular Genetics and Metabolism, February 2018, Elsevier

    Dr Sean Ekins

  24. Cheminformatics in a Clinical Setting

    Article • January 2018, Wiley

    Dr Sean Ekins

  25. Open Science Data Repository for Toxicology

    Article • January 2018, Wiley

    Dr Sean Ekins

  26. Developing Next Generation Tools for Computational Toxicology

    Article • January 2018, Wiley

    Dr Sean Ekins

  27. Accessible Machine Learning Approaches for Toxicology

    Article • January 2018, Wiley

    Dr Sean Ekins

  28. Data mining HTS data using machine learning

    Article • January 2018, Springer Science + Business Media

    Dr Sean Ekins

  29. Finding an old drug that works against ebola

    Article • Antimicrobial Agents and Chemotherapy, November 2017, ASM Journals

    Dr Sean Ekins

  30. Does deep learning work with in vitro drug discovery datasets

    Article • Molecular Pharmaceutics, November 2017, American Chemical Society (ACS)

    Dr Sean Ekins

  31. Molecular dynamics simulations of the Zika virus NS3 helicase.

    Article • Biochemical and Biophysical Research Communications, October 2017, Elsevier

    Dr Carolina Horta Andrade, Dr Sean Ekins

  32. Applying a machine learning model for metabolic stability

    Article • ACS Medicinal Chemistry Letters, September 2017, American Chemical Society (ACS)

    Dr Sean Ekins

  33. Online networking, data sharing and research activity distribution tools for scientists

    Article • F1000Research, August 2017, Faculty of 1000, Ltd.

    Dr Antony John Williams, Dr Sean Ekins, Lou Peck

  34. Sharing Models for Cost Effectiveness

    Article • PharmacoEconomics, June 2017, Springer Science + Business Media

    Dr Sean Ekins

  35. Multi targeting PyrG and PanK in TB

    Article • ACS Infectious Diseases, May 2017, American Chemical Society (ACS)

    Dr Sean Ekins

  36. The anti HIV drug inhibits the α7-Nicotinic acetylcholine receptor

    Article • AIDS, May 2017, Wolters Kluwer Health

    Dr Sean Ekins

  37. Funding TB research

    Article • Drug Discovery Today, March 2017, Elsevier

    Dr Sean Ekins

  38. TB Topo I machine learning

    Article • Tuberculosis, March 2017, Elsevier

    Dr Sean Ekins

  39. Summary of EU funded TB drug discovery

    Article • Drug Discovery Today, March 2017, Elsevier

    Dr Sean Ekins

  40. Economies of scale for rare disease R&D

    Article • Nature Biotechnology, February 2017, Springer Science + Business Media

    Dr Sean Ekins

  41. Machine learning models identify molecules active against the Ebola virus in vitro

    Article • F1000Research, January 2017, Faculty of 1000, Ltd.

    Dr Sean Ekins

  42. How our approach for Sanfilippo syndrome could be a prototype for industrializing rare disease drug discovery and development

    Article • Molecular Genetics and Metabolism, January 2017, Elsevier

    Dr Sean Ekins

  43. Development of new antibiotics for treatment of drug resistant Tuberculosis

    Article • Nature Methods, November 2016, Nature

    Dr Sean Ekins, Dr Pankaj Kumar

  44. CDD for MM4TB

    Article • Drug Discovery Today, November 2016, Elsevier

    Dr Sean Ekins

  45. OpenZika

    Article • PLoS Neglected Tropical Diseases, October 2016, PLOS

    Dr Sean Ekins

  46. TB drug discovery

    Article • Drug Discovery Today, October 2016, Elsevier

    Dr Sean Ekins

  47. Green chemistry mobile apps

    Article • September 2016, Wiley

    Dr Antony John Williams, Dr Sean Ekins

  48. Anyone can translate ideas to therapies

    Article • Pharmaceutical Research, September 2016, Springer Science + Business Media

    Dr Sean Ekins

  49. Deep learning and Pharmaceutical R&D

    Article • Pharmaceutical Research, September 2016, Springer Science + Business Media

    Dr Sean Ekins

  50. Illustrating and homology modeling the proteins of the Zika virus

    Article • F1000Research, September 2016, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Christopher Southan, Megan Coffee

  51. Predicting antitubercular activity in the mouse model

    Article • Journal of Chemical Information and Computer Sciences, July 2016, American Chemical Society (ACS)

    Dr Sean Ekins

  52. MATE1 structure activity relationships

    Article • Molecular Pharmacology, July 2016, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  53. Finding Mtb ThyX inhibitors

    Article • Scientific Reports, June 2016, Nature

    Dr Sean Ekins

  54. Modeling the proteins in the Zika virus

    Article • F1000Research, March 2016, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Rachelle J Bienstock, Dr Carolina Horta Andrade, Dr Christopher Southan, Megan Coffee

  55. Semi quantitative open source Bayesian models

    Article • Journal of Chemical Information and Computer Sciences, February 2016, American Chemical Society (ACS)

    Dr Sean Ekins

  56. Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?

    Article • F1000Research, February 2016, Faculty of 1000, Ltd.

    Dr Antony John Williams, Dr Sean Ekins, Dr Carolina Horta Andrade, Megan Coffee

  57. a small company for Sanfilippo syndrome

    Article • Molecular Genetics and Metabolism, February 2016, Elsevier

    Dr Sean Ekins

  58. MPSIIID enzyme replacement therapy

    Article • Molecular Genetics and Metabolism, February 2016, Elsevier

    Dr Sean Ekins

  59. Identifying Ebola virus inhibitors using machine learning

    Article • F1000Research, January 2016, Faculty of 1000, Ltd.

    Dr Sean Ekins

  60. Small molecule bioactivity databases

    Article • January 2016, Royal Society of Chemistry

    Dr Sean Ekins, Dr Antony John Williams

  61. Small companies focused on rare and neglected diseases

    Article • Pharmaceutical Research, December 2015, Springer Science + Business Media

    Dr Sean Ekins

  62. understanding error with different dispensing tools

    Article • December 2015, Cold Spring Harbor Laboratory Press

    Dr Sean Ekins

  63. understanding error with different dispensing tools

    Article • Journal of Computer-Aided Molecular Design, December 2015, Springer Science + Business Media

    Dr Sean Ekins

  64. machine learning to predict synergy

    Article • Cell Systems, December 2015, Elsevier

    Dr Sean Ekins

  65. Mtb pharmacophores and drug discovery

    Article • PLoS ONE, October 2015, PLOS

    Dr Sean Ekins

  66. Identifying Ebola virus inhibitors using machine learning

    Article • F1000Research, October 2015, Faculty of 1000, Ltd.

    Dr Sean Ekins, Alex Michael Clark

  67. Kelch Domain of Gigaxonin Interacts with Intermediate Filament Proteins Affected in Giant Axonal Neuropathy

    Article • PLoS ONE, October 2015, PLOS

    Dr Sean Ekins

  68. Mouse Liver Microsomes models

    Article • Pharmaceutical Research, September 2015, Springer Science + Business Media

    Dr Sean Ekins

  69. simple proxies for enthalpy and entropy

    Article • Pharmaceutical Research, August 2015, Springer Science + Business Media

    Dr Sean Ekins, Dr Christopher A Lipinski

  70. Mobile transporter models

    Article • Drug Metabolism and Disposition, July 2015, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  71. Addressing the next viral outbreak

    Article • F1000Research, July 2015, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Christopher Southan, Megan Coffee

  72. Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG

    Article • Chemistry & Biology, July 2015, Elsevier

    Dr Sean Ekins

  73. Green electronic lab notebook

    Article • June 2015, Royal Society of Chemistry

    Dr Sean Ekins

  74. Identifying new compounds for Chagas disease

    Article • PLoS Neglected Tropical Diseases, June 2015, PLOS

    Dr Sean Ekins

  75. Creating open source Bayesian models with a big dataset

    Article • Journal of Chemical Information and Computer Sciences, June 2015, American Chemical Society (ACS)

    Dr Sean Ekins, Alex Michael Clark

  76. Using open source Bayesian models for drug discovery

    Article • Journal of Chemical Information and Computer Sciences, June 2015, American Chemical Society (ACS)

    Dr Sean Ekins, Alex Michael Clark

  77. Optimizing the metabolic stability of an antitubercular

    Article • Tetrahedron Letters, June 2015, Elsevier

    Dr Sean Ekins

  78. Computational drug-drug interaction prediction

    Article • Advanced Drug Delivery Reviews, June 2015, Elsevier

    Dr Sean Ekins

  79. Fragment-like inhibitors of InhA

    Article • Journal of Chemical Information and Computer Sciences, March 2015, American Chemical Society (ACS)

    Dr Sean Ekins

  80. Publishing chemistry data in a way that allows computers to actually use it

    Article • Journal of Cheminformatics, March 2015, Springer Science + Business Media

    Dr Antony John Williams, Alex Michael Clark, Dr Sean Ekins

  81. Repurposing Approved drugs for Ebola

    Article • F1000Research, March 2015, F1000Research

    Dr Sean Ekins, Megan Coffee

  82. How do we fight the next pathogen we discover?

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Christopher Southan, Megan Coffee

  83. A review of Charcot-Marie-Tooth research

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Nadia Litterman

  84. drugs for Ebola

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Dr Sean Ekins, Megan Coffee

  85. small molecules active against Ebola

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Christopher A Lipinski

  86. Databases for stem cell research

    Article • Drug Discovery Today, February 2015, Elsevier

    Dr Sean Ekins, Dr Nadia Litterman

  87. How to start a company focused on a rare disease

    Article • Molecular Genetics and Metabolism, February 2015, Elsevier

    Dr Sean Ekins

  88. Quantitative NTCP pharmacophore

    Article • European Journal of Pharmaceutical Sciences, January 2015, Elsevier

    Dr Sean Ekins

  89. NTCP Substrate pharmacophore

    Article • International Journal of Pharmaceutics, January 2015, Elsevier

    Dr Sean Ekins

  90. Topo I inhibitors for TB

    Article • Antimicrobial Agents and Chemotherapy, December 2014, ASM Journals

    Dr Sean Ekins

  91. Rules for licensing data and computational models

    Article • December 2014, Ubiquity Press, Ltd.

    Dr Sean Ekins, Dr Antony John Williams

  92. pharmacophore for compounds active against Ebola

    Article • F1000Research, December 2014, F1000Research

    Dr Sean Ekins, Megan Coffee

  93. Associated challenges with the divergent expansions of public and commercial sources of molecules

    Article • Journal of Medicinal Chemistry, December 2014, American Chemical Society (ACS)

    Dr Antony John Williams, Dr Sean Ekins, Dr Christopher Southan, Dr Nadia Litterman, Dr Christopher A Lipinski

  94. Antibiotic drug conjugate

    Article • Tuberculosis, December 2014, Elsevier

    Dr Sean Ekins

  95. pharmacophore for compounds active against Ebola

    Article • F1000Research, November 2014, Faculty of 1000, Ltd.

    Dr Sean Ekins, Megan Coffee

  96. Introduction to collection

    Article • F1000Research, October 2014, Faculty of 1000, Ltd.

    Dr Sean Ekins

  97. Collaboration for rare diseases

    Article • F1000Research, October 2014, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Nadia Litterman

  98. Modeling the decisions of a medicinal chemist

    Article • Journal of Chemical Information and Modeling, October 2014, American Chemical Society (ACS)

    Dr Sean Ekins, Dr Nadia Litterman, Dr Christopher A Lipinski

  99. gaps in TB research

    Article • Drug Discovery Today, September 2014, Elsevier

    Dr Sean Ekins

  100. Live Tweeting at Science conferences

    Article • PLoS Computational Biology, August 2014, PLOS

    Dr Sean Ekins

  101. Major overhaul of the TB Mobile app and description of ECFP_6/FCFP_6 fingerprints in CDK project

    Article • Journal of Cheminformatics, August 2014, Springer Science + Business Media

    Dr Sean Ekins, Alex Michael Clark

  102. Bigger datasets for TB machine learning

    Article • Journal of Chemical Information and Modeling, July 2014, American Chemical Society (ACS)

    Dr Sean Ekins

  103. 2D similarity and steroid hormone immunoassays

    Article • BMC Clinical Pathology, July 2014, Springer Science + Business Media

    Dr Sean Ekins

  104. Can drug discovery become more effective using open data and prediction tools?

    Article • Journal of Computer-Aided Molecular Design, June 2014, Springer Science + Business Media

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark, Dr Nadia Litterman

  105. Bath salts and molecular similarity

    Article • Journal of Cheminformatics, May 2014, Springer Science + Business Media

    Dr Sean Ekins

  106. Recommendations for CMT and GAN

    Article • F1000Research, April 2014, Faculty of 1000, Ltd.

    Dr Sean Ekins

  107. Recommendations for CMT and GAN

    Article • F1000Research, April 2014, F1000Research

    Dr Sean Ekins

  108. cases studies for CDD software

    Article • April 2014, Wiley

    Dr Sean Ekins

  109. Predicting the efficiency of chemical compounds against the Tuberculosis bacterium

    Article • Journal of Chemical Information and Modeling, April 2014, American Chemical Society (ACS)

    Dr Antony John Williams, Dr Sean Ekins, Joel Freundlich, Alex Michael Clark

  110. Recommendations for CMT and GAN

    Article • F1000Research, April 2014, F1000Research

    Dr Sean Ekins

  111. Recommendations for CMT and GAN

    Article • F1000Research, April 2014, F1000Research

    Dr Sean Ekins

  112. A TB Topo I inhibitor

    Article • Biochemical and Biophysical Research Communications, April 2014, Elsevier

    Dr Sean Ekins

  113. Using Open Science Approaches to Find a Cure for Tuberculosis

    Article • Tuberculosis, March 2014, Elsevier

    Dr Antony John Williams, Dr Sean Ekins

  114. Computational Toxicology

    Article • Journal of Pharmacological and Toxicological Methods, March 2014, Elsevier

    Dr Sean Ekins

  115. Bayesian models with IDRI

    Article • Tuberculosis, March 2014, Elsevier

    Dr Sean Ekins

  116. Champions for rare diseases - an app idea

    Article • Molecular Genetics and Metabolism, February 2014, Elsevier

    Dr Sean Ekins, Alex Michael Clark

  117. Sanfilippo registry

    Article • Orphanet Journal of Rare Diseases, January 2014, Springer Science + Business Media

    Dr Sean Ekins

  118. Roles of rare disease parents / patients in drug discovery

    Article • Drug Discovery Today, November 2013, Elsevier

    Dr Sean Ekins

  119. combining datasets for TB machine learning models

    Article • Journal of Chemical Information and Modeling, October 2013, American Chemical Society (ACS)

    Dr Sean Ekins

  120. Hit to lead and Machine learning

    Article • Pharmaceutical Research, October 2013, Springer Science + Business Media

    Dr Sean Ekins, Joel Freundlich

  121. Gaps in neglected disease research

    Article • Pharmaceutical Research, August 2013, Springer Science + Business Media

    Dr Sean Ekins, Joel Freundlich

  122. Using molecular features to generate predictive models for Nuclear Receptors

    Article • Journal of Computational Medicine, June 2013, Hindawi Publishing Corporation

    Dr Antony John Williams, Dr Sean Ekins

  123. combining TB activity and cytotoxicity data for machine learning

    Article • PLoS ONE, May 2013, PLOS

    Dr Sean Ekins, Joel Freundlich

  124. Dispensing processes profoundly influence estimates of biological activity of compounds

    Article • PLoS ONE, May 2013, PLOS

    Dr Antony John Williams, Dr Sean Ekins, Dr Joe Olechno

  125. Modeling trypanosomal diseases

    Article • April 2013, Wiley

    Dr Sean Ekins

  126. TB mobile for target prediction

    Article • Journal of Cheminformatics, March 2013, Springer Science + Business Media

    Dr Sean Ekins, Alex Michael Clark

  127. Sharing precompetitive data and models may accelerate drug discovery

    Article • Drug Discovery Today, March 2013, Elsevier

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

  128. Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

    Article • Chemistry & Biology, March 2013, Elsevier

    Dr Sean Ekins, Joel Freundlich

  129. NTCP pharmacophore and bayesian models

    Article • Molecular Pharmaceutics, February 2013, American Chemical Society (ACS)

    Dr Sean Ekins

  130. Using a mobile app to raise awareness of Sanfilippo Syndrome type C

    Article • Molecular Genetics and Metabolism, February 2013, Elsevier

    Dr Sean Ekins, Alex Michael Clark

  131. Novel diaryl ureas with efficacy in a mouse model of malaria

    Article • Bioorganic & Medicinal Chemistry Letters, February 2013, Elsevier

    Dr Sean Ekins, Joel Freundlich, Professor David A Fidock

  132. Virtual screening for antimalarials

    Article • Journal of Chemical Information and Modeling, January 2013, American Chemical Society (ACS)

    Dr Sean Ekins

  133. Transporters on Arachnoid barrier cells

    Article • Drug Metabolism and Disposition, January 2013, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins, Dr Peter Vogel

  134. Using Mobile Technologies for Cheminformatics Applications

    Article • Chem-Bio Informatics Journal, January 2013, Chem-Bio Informatics Society

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

  135. Challenges associated with obtaining chemical structures of repurposing candidates from an online DB

    Article • Drug Discovery Today, January 2013, Elsevier

    Dr Antony John Williams, Dr Sean Ekins, Dr Christopher Southan

  136. Models for TB drug discovery

    Article • January 2013, Springer Science + Business Media

    Dr Sean Ekins, Joel Freundlich

  137. CDD database overview

    Article • January 2013, Springer Science + Business Media

    Dr Sean Ekins

  138. How Mobile Devices and Apps for Green Chemistry can bring value to scientists

    Article • ACS Sustainable Chemistry & Engineering, December 2012, American Chemical Society (ACS)

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

  139. Simple Rules are needed for Licensing Data and Models for Open Drug Discovery

    Article • PLoS Computational Biology, September 2012, PLOS

    Dr Antony John Williams, Dr Sean Ekins

  140. using computational models for transporters

    Article • Clinical Pharmacology & Therapeutics, September 2012, Springer Science + Business Media

    Dr Sean Ekins

  141. Can more be done with hERG data? The correlation of hERG block and QT prolongation

    Article • Journal of Pharmacological and Toxicological Methods, September 2012, Elsevier

    Dr Sean Ekins

  142. Advantages and utility of native human cardiac myocytes in compound screening

    Article • Journal of Pharmacological and Toxicological Methods, September 2012, Elsevier

    Dr Sean Ekins

  143. Correction to “Identification and Validation of Novel Human Pregnane X Receptor Activators among Prescribed Drugs via Ligand-Based Virtual Screening”

    Article • Drug Metabolism and Disposition, August 2012, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  144. Delivering an app on a mobile platform to enable collaboration in open drug discovery

    Article • Molecular Informatics, August 2012, Wiley

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

  145. Using mobile apps for the application of cheminformatics - making it intuitive

    Article • Molecular Informatics, July 2012, Wiley

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

  146. What it will take to ensure that we build high quality public databases of chemical compounds

    Article • Drug Discovery Today, July 2012, Elsevier

    Dr Antony John Williams, Dr Sean Ekins, Valery Tkachenko

  147. Startegies for rare disease drug discovery

    Article • Orphanet Journal of Rare Diseases, June 2012, Springer Science + Business Media

    Dr Sean Ekins

  148. Cheminformatics and pathways analysis for Mtb

    Article • Pharmaceutical Research, April 2012, Springer Science + Business Media

    Dr Sean Ekins, Joel Freundlich

  149. Experimental and Computational approaches for MATE1 and MATE2-K

    Article • Journal of Pharmacology and Experimental Therapeutics, March 2012, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  150. drug discovery bottlenecks

    Article • Nature Precedings, March 2012, Springer Science + Business Media

    Dr Antony John Williams, Dr Sean Ekins

  151. drug discovery bottlenecks

    Article • Nature Precedings, March 2012, Springer Science + Business Media

    Dr Sean Ekins, Dr Antony John Williams

  152. hOCTN2 substrate pharmacophore

    Article • Molecular Pharmaceutics, February 2012, American Chemical Society (ACS)

    Dr Sean Ekins

  153. Predicting drug-drug interactions in vitro and in silico

    Article • February 2012, Wiley

    Dr Sean Ekins

  154. Software for RNA research

    Article • Pharmaceutical Research, February 2012, Springer Science + Business Media

    Dr Sean Ekins

  155. Activation of CiVDR/PXR

    Article • Toxicon, February 2012, Elsevier

    Dr Sean Ekins

  156. Databases for computational toxicology

    Article • January 2012, Springer Science + Business Media

    Dr Antony John Williams, Dr Sean Ekins, Dr Egon Willighagen

  157. in silico models in drug discovery

    Article • January 2012, Springer Science + Business Media

    Dr Sean Ekins

  158. PXR models

    Article • January 2012, Springer Science + Business Media

    Dr Sean Ekins

  159. Mobile apps for chemistry

    Article • Drug Discovery Today, November 2011, Elsevier

    Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

  160. Quality of public chemistry databases

    Article • Drug Discovery Today, September 2011, Elsevier

    Dr Antony John Williams, Dr Sean Ekins

  161. Business models

    Article • Drug Discovery Today, August 2011, Elsevier

    Dr Sean Ekins

  162. new uses for old drugs

    Article • Pharmaceutical Research, May 2011, Springer Science + Business Media

    Dr Antony John Williams, Dr Sean Ekins

  163. collaborative technologies for research

    Article • May 2011, Wiley

    Dr Antony John Williams, Dr Sean Ekins

  164. Collaborations in chemistry

    Article • May 2011, Wiley

    Dr Antony John Williams, Dr Sean Ekins

  165. Standards for Collaborative Computational Technologies

    Article • May 2011, Wiley

    Dr Antony John Williams, Dr Sean Ekins

  166. Challenges for collaborative computational technologies

    Article • May 2011, Wiley

    Dr Antony John Williams, Dr Sean Ekins

  167. Using the cloud for collaborative drug discovery

    Article • May 2011, Wiley

    Dr Sean Ekins

  168. repositioning approved drugs

    Article • Drug Discovery Today, April 2011, Elsevier

    Dr Antony John Williams, Dr Sean Ekins, Joel Freundlich

  169. TB whole cell models for aerobic activity

    Article • Pharmaceutical Research, March 2011, Springer Science + Business Media

    Dr Sean Ekins, Joel Freundlich

  170. evolution of LXR, FXR, VDR, PXR and CAR

    Article • Molecular and Cellular Endocrinology, March 2011, Elsevier

    Dr Sean Ekins

  171. Computational tools for TB drug discovery

    Article • Trends in Microbiology, February 2011, Elsevier

    Dr Sean Ekins, Joel Freundlich

  172. Identification of hPXR Modulators via SAR-Based Virtual Screening

    Article • Biophysical Journal, February 2011, Elsevier

    Dr Sean Ekins

  173. mimicing essential metabolites

    Article • mBio, February 2011, ASM Journals

    Dr Sean Ekins, Joel Freundlich

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

    Article • Toxicology and Applied Pharmacology, January 2011, Elsevier

    Dr Sean Ekins

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

    Article • BMC Biochemistry, January 2011, Springer Science + Business Media

    Dr Sean Ekins

  176. Identification and Validation of Novel Human Pregnane X Receptor Activators among Prescribed Drugs via Ligand-Based Virtual Screening

    Article • Drug Metabolism and Disposition, November 2010, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

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

    Article • Drug Discovery Today, October 2010, Elsevier

    Dr Antony John Williams, Dr Sean Ekins

  178. Why we should be vigilant: Drug cytotoxicity observed with in vitro transporter inhibition studies

    Article • Biochemical Pharmacology, October 2010, Elsevier

    Dr Sean Ekins

  179. Quantitative Structure Activity Relationship for Inhibition of Human Organic Cation/Carnitine Transporter

    Article • Molecular Pharmaceutics, September 2010, American Chemical Society (ACS)

    Dr Sean Ekins

  180. A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury

    Article • Drug Metabolism and Disposition, September 2010, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins, Dr Antony John Williams

  181. Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

    Article • Drug Metabolism and Disposition, August 2010, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  182. Chemical Space: Missing Pieces in Cheminformatics

    Article • Pharmaceutical Research, August 2010, Springer Science + Business Media

    Dr Sean Ekins

  183. Time for Cooperation in Health Economics among the Modelling Community

    Article • PharmacoEconomics, August 2010, Springer Science + Business Media

    Dr Sean Ekins

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

    Article • Aquatic Toxicology, July 2010, Elsevier

    Dr Sean Ekins

  185. Evaluation of Computational Docking to Identify Pregnane X Receptor Agonists in the ToxCast Database

    Article • Environmental Health Perspectives, June 2010, Environmental Health Perspectives

    Dr Sean Ekins

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

    Article • Drug Discovery Today, June 2010, Elsevier

    Dr Sean Ekins

  187. ChemInform Abstract: Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication.

    Article • ChemInform, May 2010, Wiley

    Dr Sean Ekins

  188. Multiobjective Optimization for Drug Discovery

    Article • April 2010, Wiley

    Dr Sean Ekins

  189. Systems Biology: Applications in Drug Discovery

    Article • March 2010, Wiley

    Dr Sean Ekins

  190. Troubleshooting computational methods in drug discovery

    Article • Journal of Pharmacological and Toxicological Methods, March 2010, Elsevier

    Dr Sean Ekins

  191. Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent Inhibition

    Article • Chemical Research in Toxicology, February 2010, American Chemical Society (ACS)

    Dr Sean Ekins

  192. Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research

    Article • Pharmaceutical Research, January 2010, Springer Science + Business Media

    Dr Antony John Williams, Dr Sean Ekins

  193. Examining public datasets of antimalarial “hits” and drugs

    Article • MedChemComm, January 2010, Royal Society of Chemistry

    Dr Antony John Williams, Dr Sean Ekins

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

    Article • Lab on a Chip, January 2010, Royal Society of Chemistry

    Dr Antony John Williams, Dr Sean Ekins

  195. Targeting Drug Transporters – Combining In Silico and In Vitro Approaches to Predict In Vivo

    Article • January 2010, Springer Science + Business Media

    Dr Sean Ekins

  196. A collaborative database and computational models for tuberculosis drug discovery

    Article • Molecular BioSystems, January 2010, Royal Society of Chemistry

    Dr Sean Ekins

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

    Article • Molecular BioSystems, January 2010, Royal Society of Chemistry

    Dr Sean Ekins, Dr Christopher A Lipinski

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

    Article • Journal of Pharmacological and Toxicological Methods, January 2010, Elsevier

    Dr Sean Ekins, Dr Ellen L Berg

  199. Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR

    Article • PLoS Computational Biology, December 2009, PLOS

    Dr Sean Ekins

  200. Competitive collaboration in the pharmaceutical and biotechnology industry

    Article • Drug Discovery Today, December 2009, Elsevier

    Dr Sean Ekins

  201. Drug Transporter Pharmacophores

    Article • October 2009, Wiley

    Dr Sean Ekins

  202. A Systems Biology View of Drug Transporters

    Article • October 2009, Wiley

    Dr Sean Ekins

  203. Computer- Aided Decision Making from Drug Discovery to Pharmacoeconomics

    Article • October 2009, Taylor & Francis

    Dr Sean Ekins

  204. Immunoassays for Tricyclic Antidepressants

    Article • October 2009, Taylor & Francis

    Dr Sean Ekins

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

    Article • Molecular Pharmaceutics, August 2009, American Chemical Society (ACS)

    Dr Sean Ekins

  206. Computational mapping tools for drug discovery

    Article • Drug Discovery Today, August 2009, Elsevier

    Dr Sean Ekins

  207. Predicting Inhibitors of Acetylcholinesterase by Regression and Classification Machine Learning Approaches with Combinations of Molecular Descriptors

    Article • Pharmaceutical Research, July 2009, Springer Science + Business Media

    Dr Sean Ekins

  208. Molecular Similarity Methods for Predicting Cross-Reactivity With Therapeutic Drug Monitoring Immunoassays

    Article • Therapeutic Drug Monitoring, June 2009, Wolters Kluwer Health

    Dr Sean Ekins

  209. Chemoinformatic Methods for Predicting Interference in Drug of Abuse/Toxicology Immunoassays

    Article • Clinical Chemistry, June 2009, Oxford University Press (OUP)

    Dr Sean Ekins

  210. Novel Inhibitors of Human Organic Cation/Carnitine Transporter (hOCTN2) via Computational Modeling and In Vitro Testing

    Article • Pharmaceutical Research, May 2009, Springer Science + Business Media

    Dr Sean Ekins

  211. Elucidating the ‘Jekyll and Hyde’ Nature of PXR: The Case for Discovering Antagonists or Allosteric Antagonists

    Article • Pharmaceutical Research, May 2009, Springer Science + Business Media

    Dr Sean Ekins

  212. Understanding nuclear receptors using computational methods

    Article • Drug Discovery Today, May 2009, Elsevier

    Dr Sean Ekins

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

    Article • BMC Emergency Medicine, April 2009, Springer Science + Business Media

    Dr Sean Ekins

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

    Article • Drug Discovery Today, March 2009, Elsevier

    Dr Sean Ekins

  215. The importance of discerning shape in molecular pharmacology

    Article • Trends in Pharmacological Sciences, March 2009, Elsevier

    Dr Sean Ekins

  216. The Major Human Pregnane X Receptor (PXR) Splice Variant, PXR.2, Exhibits Significantly Diminished Ligand-Activated Transcriptional Regulation

    Article • Drug Metabolism and Disposition, February 2009, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  217. Hybrid Scoring and Classification Using Shape-Based Approaches to Predict Human PXR Activators

    Article • Biophysical Journal, February 2009, Elsevier

    Dr Sean Ekins

  218. A Turning Point For Blood–Brain Barrier Modeling

    Article • Pharmaceutical Research, January 2009, Springer Science + Business Media

    Dr Sean Ekins

  219. Hybrid Scoring and Classification Approaches to Predict Human Pregnane X Receptor Activators

    Article • Pharmaceutical Research, December 2008, Springer Science + Business Media

    Dr Sean Ekins

  220. Drug Efficacy, Safety, and Biologics Discovery

    Article • December 2008, Wiley

    Dr Sean Ekins

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

    Article • Current Medical Research and Opinion, November 2008, Informa Healthcare

    Dr Sean Ekins

  222. Bacterial Peptide Recognition and Immune Activation Facilitated by Human Peptide TransporterPEPT2

    Article • American Journal of Respiratory Cell and Molecular Biology, November 2008, American Thoracic Society

    Dr Sean Ekins

  223. Halogenated ligands and their interactions with amino acids: Implications for structure–activity and structure–toxicity relationships

    Article • Journal of Molecular Graphics and Modelling, September 2008, Elsevier

    Dr Sean Ekins

  224. Intrinsic Disorder in Nuclear Hormone Receptors

    Article • Journal of Proteome Research, July 2008, American Chemical Society (ACS)

    Dr Sean Ekins

  225. Computational Discovery of Novel Low Micromolar Human Pregnane X Receptor Antagonists

    Article • Molecular Pharmacology, June 2008, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  226. Machine Learning Methods and Docking for Predicting Human Pregnane X Receptor Activation

    Article • Chemical Research in Toxicology, June 2008, American Chemical Society (ACS)

    Dr Sean Ekins

  227. Molecular Characterization of CYP2B6 Substrates

    Article • Current Drug Metabolism, June 2008, Bentham Science Publishers

    Dr Sean Ekins

  228. A Comprehensive in Vitro and in Silico Analysis of Antibiotics That Activate Pregnane X Receptor and Induce CYP3A4 in Liver and Intestine

    Article • Drug Metabolism and Disposition, May 2008, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  229. Shape Signatures: New Descriptors for Predicting Cardiotoxicity In Silico

    Article • Chemical Research in Toxicology, May 2008, American Chemical Society (ACS)

    Dr Sean Ekins

  230. Ligand specificity and evolution of liver X receptors

    Article • The Journal of Steroid Biochemistry and Molecular Biology, May 2008, Elsevier

    Dr Sean Ekins

  231. Mammalian Proteome and Toxicant Network Analysis

    Article • April 2008, Wiley

    Dr Sean Ekins

  232. New Predictive Models for Blood–Brain Barrier Permeability of Drug-like Molecules

    Article • Pharmaceutical Research, April 2008, Springer Science + Business Media

    Dr Sean Ekins

  233. Evolution of the bile salt nuclear receptor FXR in vertebrates

    Article • Journal of Lipid Research, April 2008, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Sean Ekins

  234. Evolution of pharmacologic specificity in the pregnane X receptor

    Article • BMC Evolutionary Biology, April 2008, Springer Science + Business Media

    Dr Sean Ekins

  235. Design, Synthesis, Cytoselective Toxicity, Structure–Activity Relationships, and Pharmacophore of Thiazolidinone Derivatives Targeting Drug-Resistant Lung Cancer Cells

    Article • Journal of Medicinal Chemistry, February 2008, American Chemical Society (ACS)

    Dr Sean Ekins

  236. Combined Computational Metabolite Prediction and Automated Structure-Based Analysis of Mass Spectrometric Data

    Article • Toxicology Mechanisms and Methods, January 2008, Taylor & Francis

    Dr Sean Ekins

  237. Future directions for drug transporter modelling

    Article • Xenobiotica, November 2007, Taylor & Francis

    Dr Sean Ekins

  238. Improving the drug selection and development process for combination devices

    Article • Drug Discovery Today, October 2007, Elsevier

    Dr Sean Ekins

  239. Computational Models to Assign Biopharmaceutics Drug Disposition Classification from Molecular Structure

    Article • Pharmaceutical Research, September 2007, Springer Science + Business Media

    Dr Sean Ekins

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

    Article • British Journal of Pharmacology, September 2007, Wiley

    Dr Sean Ekins

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

    Article • British Journal of Pharmacology, September 2007, Wiley

    Dr Sean Ekins

  242. CORRECTION TO “THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF HUMAN CYP51 INHIBITORS”

    Article • Drug Metabolism and Disposition, June 2007, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  243. Human Pregnane X Receptor Antagonists and Agonists Define Molecular Requirements for Different Binding Sites

    Article • Molecular Pharmacology, June 2007, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  244. Computational Toxicology

    Article • June 2007, Wiley

    Dr Sean Ekins

  245. Computational Approaches That Predict Metabolic Intermediate Complex Formation with CYP3A4 (+b5)

    Article • Drug Metabolism and Disposition, May 2007, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  246. Methods for Predicting Human Drug Metabolism

    Article • January 2007, Elsevier

    Dr Sean Ekins

  247. Three-Dimensional Quantitative Structure-Activity Relationship Analysis of Human CYP51 Inhibitors

    Article • Drug Metabolism and Disposition, December 2006, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  248. Classification of Metabolites with Kernel-Partial Least Squares (K-PLS)

    Article • Drug Metabolism and Disposition, December 2006, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  249. Pharmacophore-based discovery of ligands for drug transporters

    Article • Advanced Drug Delivery Reviews, November 2006, Elsevier

    Dr Sean Ekins

  250. Application of data mining approaches to drug delivery

    Article • Advanced Drug Delivery Reviews, November 2006, Elsevier

    Dr Sean Ekins

  251. Rapid Identification of P-glycoprotein Substrates and Inhibitors

    Article • Drug Metabolism and Disposition, September 2006, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  252. Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recursive Partitioning and Kohonen and Sammon Mapping Techniques

    Article • Journal of Medicinal Chemistry, August 2006, American Chemical Society (ACS)

    Dr Sean Ekins

  253. Pharmacophores for Human ADME/Tox‐Related Proteins

    Article • July 2006, Wiley

    Dr Sean Ekins

  254. Computer Applications in Pharmaceutical Research and Development

    Article • June 2006, Wiley

    Dr Sean Ekins

  255. Computer Methods for Predicting Drug Metabolism

    Article • June 2006, Wiley

    Dr Sean Ekins

  256. Systems Approaches for Pharmaceutical Research and Development

    Article • June 2006, Wiley

    Dr Sean Ekins

  257. Effects of Antipsychotic Drugs on Ito, INa, Isus, IK1, and hERG: QT Prolongation, Structure Activity Relationship, and Network Analysis

    Article • Pharmaceutical Research, May 2006, Springer Science + Business Media

    Dr Sean Ekins, Dr Charles M Beasley, Jr.

  258. Systems-ADME/Tox: Resources and network approaches

    Article • Journal of Pharmacological and Toxicological Methods, January 2006, Elsevier

    Dr Sean Ekins

  259. Article • Journal of Pharmacological and Toxicological Methods, January 2006, Elsevier

    Dr Sean Ekins

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

    Article • Xenobiotica, January 2006, Taylor & Francis

    Dr Sean Ekins

  261. A COMBINED APPROACH TO DRUG METABOLISM AND TOXICITY ASSESSMENT

    Article • Drug Metabolism and Disposition, December 2005, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  262. Reengineering the pharmaceutical industry by crash-testing molecules

    Article • Drug Discovery Today, September 2005, Elsevier

    Dr Sean Ekins

  263. Computational prediction of human drug metabolism

    Article • Expert Opinion on Drug Metabolism & Toxicology, August 2005, Informa Healthcare

    Dr Sean Ekins

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

    Article • Toxicology Letters, July 2005, Elsevier

    Dr Sean Ekins

  265. Comprehensive Computational Assessment of ADME Properties Using Mapping Techniques

    Article • Current Drug Discovery Technologies, June 2005, Bentham Science Publishers

    Dr Sean Ekins

  266. Comparative Pharmacophore Modeling of Organic Anion Transporting Polypeptides: A Meta-Analysis of Rat Oatp1a1 and Human OATP1B1

    Article • Journal of Pharmacology and Experimental Therapeutics, April 2005, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  267. In Vitro and Pharmacophore-Based Discovery of Novel hPEPT1 Inhibitors

    Article • Pharmaceutical Research, April 2005, Springer Science + Business Media

    Dr Sean Ekins

  268. Techniques: Application of systems biology to absorption, distribution, metabolism, excretion and toxicity

    Article • Trends in Pharmacological Sciences, April 2005, Elsevier

    Dr Sean Ekins

  269. Systems Biology: Applications in Drug Discovery

    Article • January 2005, Wiley

    Dr Sean Ekins

  270. Molecular Determinants of Substrate/Inhibitor Binding to the Human and Rabbit Renal Organic Cation Transporters hOCT2 and rbOCT2

    Article • Molecular Pharmacology, January 2005, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  271. A NOVEL METHOD FOR VISUALIZING NUCLEAR HORMONE RECEPTOR NETWORKS RELEVANT TO DRUG METABOLISM

    Article • Drug Metabolism and Disposition, December 2004, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

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

    Article • Pharmacological Research, September 2004, Elsevier

    Dr Sean Ekins

  273. Development of Computational Models for Enzymes, Transporters, Channels, and Receptors Relevant to ADME/Tox

    Article • August 2004, Wiley

    Dr Sean Ekins

  274. QUANTITATIVE STRUCTURE-METABOLISM RELATIONSHIP MODELING OF METABOLIC N-DEALKYLATION REACTION RATES

    Article • Drug Metabolism and Disposition, July 2004, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  275. KOHONEN MAPS FOR PREDICTION OF BINDING TO HUMAN CYTOCHROME P450 3A4

    Article • Drug Metabolism and Disposition, July 2004, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  276. Predicting undesirable drug interactions with promiscuous proteins in silico

    Article • Drug Discovery Today, March 2004, Elsevier

    Dr Sean Ekins

  277. Prediction of Human Drug Metabolizing Enzyme Induction

    Article • Current Drug Metabolism, October 2003, Bentham Science Publishers

    Dr Sean Ekins

  278. GENERATION AND VALIDATION OF RAPID COMPUTATIONAL FILTERS FOR CYP2D6 AND CYP3A4

    Article • Drug Metabolism and Disposition, August 2003, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  279. In silico approaches to predicting drug metabolism, toxicology and beyond

    Article • Biochemical Society Transactions, June 2003, Portland Press Ltd.

    Dr Sean Ekins

  280. In vitro and pharmacophore insights into CYP3A enzymes

    Article • Trends in Pharmacological Sciences, April 2003, Elsevier

    Dr Sean Ekins

  281. Influence of Molecular Structure on Substrate Binding to the Human Organic Cation Transporter, hOCT1

    Article • Molecular Pharmacology, March 2003, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  282. Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs

    Article • TARGETS, December 2002, Elsevier

    Dr Sean Ekins

  283. Three-Dimensional Quantitative Structure Activity Relationship for Cyp2d6 Substrates

    Article • Quantitative Structure-Activity Relationships, October 2002, Wiley

    Dr Sean Ekins

  284. Optimizing Higher Throughput Methods to Assess Drug-Drug Interactions for CYP1A2, CYP2C9, CYP2C19, CYP2D6, rCYP2D6, and CYP3A4 In Vitro Using a Single Point IC50

    Article • SLAS DISCOVERY, August 2002, Mary Ann Liebert Inc

    Dr Sean Ekins

  285. Quantitative Structure Activity Relationships for the Glucuronidation of Simple Phenols by Expressed Human UGT1A6 and UGT1A9

    Article • Drug Metabolism and Disposition, June 2002, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  286. Three-Dimensional Quantitative Structure-Activity Relationships of Inhibitors of P-Glycoprotein

    Article • Molecular Pharmacology, May 2002, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  287. Application of Three-Dimensional Quantitative Structure-Activity Relationships of P-Glycoprotein Inhibitors and Substrates

    Article • Molecular Pharmacology, May 2002, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  288. Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium Channel

    Article • Journal of Pharmacology and Experimental Therapeutics, May 2002, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  289. Pharmacophore modeling of cytochromes P450

    Article • Advanced Drug Delivery Reviews, March 2002, Elsevier

    Dr Sean Ekins

  290. Modeling of active transport systems

    Article • Advanced Drug Delivery Reviews, March 2002, Elsevier

    Dr Sean Ekins

  291. The PXR crystal structure: the end of the beginning

    Article • Trends in Pharmacological Sciences, February 2002, Elsevier

    Dr Sean Ekins

  292. STRUCTURAL BIOLOGY AND FUNCTION OF SOLUTE TRANSPORTERS: IMPLICATIONS FOR IDENTIFYING AND DESIGNING SUBSTRATES

    Article • Drug Metabolism Reviews, January 2002, Taylor & Francis

    Dr Sean Ekins

  293. In silico ADME/Tox: the state of the art

    Article • Journal of Molecular Graphics and Modelling, January 2002, Elsevier

    Dr Sean Ekins

  294. A Pharmacophore for Human Pregnane X Receptor Ligands

    Article • Drug Metabolism and Disposition, January 2002, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Sean Ekins

  295. Article • Journal of Computer-Aided Molecular Design, January 2002, Springer Science + Business Media

    Dr Sean Ekins

  296. Article • Pharmaceutical Research, January 2002, Springer Science + Business Media

    Dr Sean Ekins

  297. Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication

    Article • Journal of Chemical Information and Computer Sciences, November 2001, American Chemical Society (ACS)

    Dr Sean Ekins

  298. Application of in silico approaches to predicting drug–drug interactions

    Article • Journal of Pharmacological and Toxicological Methods, January 2001, Elsevier

    Dr Sean Ekins

  299. Progress in predicting human ADME parameters in silico

    Article • Journal of Pharmacological and Toxicological Methods, July 2000, Elsevier

    Dr Sean Ekins

  300. Present and future in vitro approaches for drug metabolism

    Article • Journal of Pharmacological and Toxicological Methods, July 2000, Elsevier

    Dr Sean Ekins

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

    Article • Xenobiotica, January 2000, Taylor & Francis

    Dr Sean Ekins

  302. Article • Molecular Diversity, January 2000, Springer Science + Business Media

    Dr Sean Ekins

  303. Molecular Cloning, Expression, and Characterization of CYP2D17 from Cynomolgus Monkey Liver

    Article • Archives of Biochemistry and Biophysics, December 1999, Elsevier

    Dr Sean Ekins

  304. In Vitro Metabolism

    Article • March 1999, Taylor & Francis

    Dr Sean Ekins

  305. THE ROLE OF CYP2B6 IN HUMAN XENOBIOTIC METABOLISM*

    Article • Drug Metabolism Reviews, January 1999, Taylor & Francis

    Dr Sean Ekins

  306. Examination of purported probes of human CYP2B6

    Article • Pharmacogenetics, June 1997, Wolters Kluwer Health

    Dr Sean Ekins

  307. Past, Present, and Future Applications of Precision-Cut Liver Slices for in Vitro Xenobiotic Metabolism

    Article • Drug Metabolism Reviews, January 1996, Taylor & Francis

    Dr Sean Ekins

  308. Chapter 12. Ligand-Based Modeling of Toxicity

    Article • Royal Society of Chemistry

    Dr Antony John Williams, Dr Sean Ekins

  309. Applications of QSAR to Enzymes Involved in Toxicology

    Article • Wiley

    Dr Sean Ekins

  310. Toxicity Pathways and Models: Mining for Potential Side Effects

    Article • Wiley

    Dr Sean Ekins

  311. Pathway Mapping Tools for Analysis of High Content Data

    Article • Springer Science + Business Media

    Dr Sean Ekins

  312. Applications of QSAR Methods to Ion Channels

    Article • Wiley

    Dr Sean Ekins

  313. Future Perspectives of Biological Engineering in Pharmaceutical Research: The Paradigm of Modeling, Mining, Manipulation, and Measurements

    Article • Wiley

    Dr Sean Ekins

  314. Novel Applications of Kernel–Partial Least Squares to Modeling a Comprehensive Array of Properties for Drug Discovery

    Article • Wiley

    Dr Sean Ekins, Curt M Breneman

  315. Science AMA series: I co-founded two companies focused on rare and neglected diseases, I'm Sean Ekins, Ask Me Anything!

    Article • Authorea, Inc.

    Dr Sean Ekins