Sean Ekins

35 papers Journal 35
YearRankTypeTitle / Venue / Authors
2024 J jnl
Near-Term Quantum Classification Algorithms Applied to Antimalarial Drug Discovery.
J. Chem. Inf. Model.
Matthew A. Dorsey, Kelvin Dsouza, Dhruv Ranganath, Joshua S. Harris, Thomas R. Lane, Fabio Urbina, Sean Ekins
2024 J jnl
Sequential Contrastive and Deep Learning Models to Identify Selective Butyrylcholinesterase Inhibitors.
J. Chem. Inf. Model.
Mustafa Kemal Ozalp, Patricia A. Vignaux, Ana C. Puhl, Thomas R. Lane, Fabio Urbina, Sean Ekins
2023 J jnl
Preventing AI From Creating Biochemical Threats.
J. Chem. Inf. Model.
Fabio Urbina, Filippa Lentzos, Cédric Invernizzi, Sean Ekins
2022 J jnl
A teachable moment for dual-use.
Nat. Mach. Intell.
Fabio Urbina, Filippa Lentzos, Cédric Invernizzi, Sean Ekins
2022 J jnl
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika.
J. Chem. Inf. Model.
Melina Mottin, Bruna Katiele de Paula Sousa, Nathalya Cristina de Moraes Roso Mesquita, Ketllyn Irene Zagato de Oliveira, Gabriela Dias Noske, Geraldo Rodrigues Sartori, Aline Albuquerque, Fabio Urbina, Ana C. Puhl, José Teófilo Moreira-Filho, Guilherme E. Souza, Rafael V. C. Guido, Eugene N. Muratov, Bruno Junior Neves, João Herminio Martins Da Silva, Alex E. Clark, Jair L. Siqueira-Neto, Alexander L. Perryman, Glaucius Oliva, Sean Ekins, Carolina Horta Andrade
2022 J jnl
Dual use of artificial-intelligence-powered drug discovery.
Nat. Mach. Intell.
Fabio Urbina, Filippa Lentzos, Cédric Invernizzi, Sean Ekins
2021 J jnl
Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis.
J. Chem. Inf. Model.
Thomas R. Lane, Sean Ekins
2021 J jnl
Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus.
J. Chem. Inf. Model.
Victor O. Gawriljuk, Daniel H. Foil, Ana C. Puhl, Kimberley M. Zorn, Thomas R. Lane, Olga Riabova, Vadim Makarov, Andre S. Godoy, Glaucius Oliva, Sean Ekins
2021 J jnl
Machine Learning Models Identify Inhibitors of SARS-CoV-2.
J. Chem. Inf. Model.
Victor O. Gawriljuk, Phyo Phyo Kyaw Zin, Ana C. Puhl, Kimberley M. Zorn, Daniel H. Foil, Thomas R. Lane, Brett Hurst, Tatyana Almeida Tavella, Fabio Trindade Maranhão Costa, Premkumar Lakshmanane, Jean Bernatchez, Andre S. Godoy, Glaucius Oliva, Jair L. Siqueira-Neto, Peter B. Madrid, Sean Ekins
2021 J jnl
Quantum Machine Learning Algorithms for Drug Discovery Applications.
J. Chem. Inf. Model.
Kushal Batra, Kimberley M. Zorn, Daniel H. Foil, Eni Minerali, Victor O. Gawriljuk, Thomas R. Lane, Sean Ekins
2017 J jnl
The new alchemy: Online networking, data sharing and research activity distribution tools for scientists.
F1000Research
Antony J. Williams, Lou Peck, Sean Ekins
2016 J jnl
Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of
J. Chem. Inf. Model.
Sean Ekins, Alexander L. Perryman, Alex M. Clark, Robert C. Reynolds, Joel S. Freundlich
2016 J jnl
Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses.
J. Chem. Inf. Model.
Alex M. Clark, Krishna Dole, Sean Ekins
2015 J jnl
A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of
J. Chem. Inf. Model.
Alexander L. Perryman, Weixuan Yu, Xin Wang, Sean Ekins, Stefano Forli, Shao-Gang Li, Joel S. Freundlich, Peter J. Tonge, Arthur J. Olson
2015 J jnl
Finding small molecules for the 'next Ebola'.
F1000Research
Sean Ekins, Christopher Southan, Megan Coffee
2015 J jnl
Machine learning models identify molecules active against the Ebola virus
F1000Research
Sean Ekins, Joel S. Freundlich, Alex M. Clark, Manu Anantpadma, Robert A. Davey, Peter B. Madrid
2015 J jnl
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data.
J. Cheminformatics
Alex M. Clark, Antony J. Williams, Sean Ekins
2015 J jnl
Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies.
J. Comput. Aided Mol. Des.
Sonya M. Hanson, Sean Ekins, John D. Chodera
2015 J jnl
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets.
J. Chem. Inf. Model.
Alex M. Clark, Krishna Dole, Anna Coulon-Spektor, Andrew M. McNutt, George Grass, Joel S. Freundlich, Robert C. Reynolds, Sean Ekins
2015 J jnl
Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.
J. Chem. Inf. Model.
Alex M. Clark, Sean Ekins
2014 J jnl
Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for
J. Chem. Inf. Model.
Sean Ekins, Joel S. Freundlich, Robert C. Reynolds
2014 J jnl
Bigger data, collaborative tools and the future of predictive drug discovery.
J. Comput. Aided Mol. Des.
Sean Ekins, Alex M. Clark, S. Joshua Swamidass, Nadia K. Litterman, Antony J. Williams
2014 J jnl
Collaboration for rare disease drug discovery research.
F1000Research
Nadia K. Litterman, Michele Rhee, David C. Swinney, Sean Ekins
2014 J jnl
Computational Prediction and Validation of an Expert's Evaluation of Chemical Probes.
J. Chem. Inf. Model.
Nadia K. Litterman, Christopher A. Lipinski, Barry A. Bunin, Sean Ekins
2014 J jnl
Looking Back to the Future: Predicting
J. Chem. Inf. Model.
Sean Ekins, Richard Pottorf, Robert C. Reynolds, Antony J. Williams, Alex M. Clark, Joel S. Freundlich
2014 J jnl
New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0.
J. Cheminformatics
Alex M. Clark, Malabika Sarker, Sean Ekins
2014 J jnl
Ten Simple Rules of Live Tweeting at Scientific Conferences.
PLoS Comput. Biol.
Sean Ekins, Ethan O. Perlstein
2014 J jnl
Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays.
J. Cheminformatics
Matthew D. Krasowski, Sean Ekins
2013 J jnl
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening.
J. Chem. Inf. Model.
Liying Zhang, Denis Fourches, Alexander Sedykh, Hao Zhu, Alexander Golbraikh, Sean Ekins, Julie Clark, Michele C. Connelly, Martina Sigal, Dena Hodges, Armand Guiguemde, R. Kiplin Guy, Alexander Tropsha
2013 J jnl
Fusing Dual-Event Data Sets for
J. Chem. Inf. Model.
Sean Ekins, Joel S. Freundlich, Robert C. Reynolds
2013 J jnl
TB mobile: a mobile app for anti-tuberculosis molecules with known targets.
J. Cheminformatics
Sean Ekins, Alex M. Clark, Malabika Sarker
2012 J jnl
Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models.
PLoS Comput. Biol.
Antony J. Williams, John Wilbanks, Sean Ekins
2009 J jnl
Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR.
PLoS Comput. Biol.
Sean Ekins, Sandhya Kortagere, Manisha Iyer, Erica J. Reschly, Markus A. Lill, Matthew R. Redinbo, Matthew D. Krasowski
2002 J jnl
Towards a new age of virtual ADME/TOX and multidimensional drug discovery.
J. Comput. Aided Mol. Des.
Sean Ekins, Bruno Boulanger, Peter W. Swaan, Maggie A. Z. Hupcey
2001 J jnl
Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication.
J. Chem. Inf. Comput. Sci.
Sean Ekins, Gregory L. Durst, Robert E. Stratford, David A. Thorner, Richard A. Lewis, Richard J. Loncharich, James H. Wikel