Sean Ekins

Overview

Best Publications

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

  S Ekins;J Mestres;B Testa

  874
  Citations

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

  S Ekins;J Mestres;B Testa

  493
  Citations

• Exploiting machine learning for end-to-end drug discovery and development

  Sean Ekins;Ana C. Puhl;Kimberley M. Zorn;Thomas R. Lane

  450
  Citations

• Progress in predicting human ADME parameters in silico.

  Sean Ekins;Chris L Waller;Peter W Swaan;Gabriele Cruciani

  355
  Citations

• Pathway mapping tools for analysis of high content data.

  Sean Ekins;Yuri Nikolsky;Andrej Bugrim;Eugene Kirillov

  323
  Citations

• Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.

  Alexandru Korotcov;Valery Tkachenko;Daniel P. Russo;Sean Ekins

  322
  Citations

• In silico repositioning of approved drugs for rare and neglected diseases

  Sean Ekins;Antony J. Williams;Matthew D. Krasowski;Joel S. Freundlich

  322
  Citations

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

  Sean Ekins;Marcel J. de Groot;Jeffrey P. Jones

  315
  Citations

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

  Sean Ekins;William J. Crumb;R. Dustan Sarazan;James H. Wikel

  309
  Citations

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

  Sean Ekins;Bruno Boulanger;Peter W. Swaan;Maggie A.Z. Hupcey

  309
  Citations

• Present and future in vitro approaches for drug metabolism.

  Sean Ekins;Barbara J. Ring;James Grace;Donna J. McRobie-Belle

  279
  Citations

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

  Sean Ekins;Richard B. Kim;Brenda F. Leake;Anne H. Dantzig

  264
  Citations

• The Next Era: Deep Learning in Pharmaceutical Research.

  Sean Ekins

  251
  Citations

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

  Hongyu Zhou;Shuhong Wu;Shumei Zhai;Aifeng Liu

  250
  Citations

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

  Sean Ekins;Yuri Nikolsky;Tatiana Nikolskaya

  238
  Citations

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

  Sean Ekins;Richard B. Kim;Brenda F. Leake;Anne H. Dantzig

  231
  Citations

• THE ROLE OF CYP2B6 IN HUMAN XENOBIOTIC METABOLISM

  Sean Ekins;Steven A. Wrighton

  224
  Citations

• Further Characterization of the Expression in Liver and Catalytic Activity of CYP2B6

  Sean Ekins;Mark Vandenbranden;Barbara J. Ring;Jennifer S. Gillespie

  220
  Citations

• A Pharmacophore for Human Pregnane X Receptor Ligands

  Sean Ekins;Jon A. Erickson

  217
  Citations

• Cross-reactivity of steroid hormone immunoassays: clinical significance and two-dimensional molecular similarity prediction

  Matthew D Krasowski;Denny Drees;Cory S Morris;Jon Maakestad

  197
  Citations