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Sean Ekins
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2020 – today
- 2024
- [j31]Mustafa Kemal Ozalp, Patricia A. Vignaux
, Ana C. Puhl, Thomas R. Lane
Sequential Contrastive and Deep Learning Models to Identify Selective Butyrylcholinesterase Inhibitors. J. Chem. Inf. Model. 64(8): 3161-3172 (2024) - [j30]Matthew A. Dorsey
Near-Term Quantum Classification Algorithms Applied to Antimalarial Drug Discovery. J. Chem. Inf. Model. 64(15): 5922-5930 (2024) - 2023
- [j29]Fabio Urbina, Filippa Lentzos, Cédric Invernizzi
Preventing AI From Creating Biochemical Threats. J. Chem. Inf. Model. 63(3): 691-694 (2023) - 2022
- [j28]Melina Mottin, Bruna Katiele de Paula Sousa
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika. J. Chem. Inf. Model. 62(24): 6825-6843 (2022) - [j27]Fabio Urbina, Filippa Lentzos
Dual use of artificial-intelligence-powered drug discovery. Nat. Mach. Intell. 4(3): 189-191 (2022) - [j26]Fabio Urbina, Filippa Lentzos
A teachable moment for dual-use. Nat. Mach. Intell. 4(7): 607 (2022) - 2021
- [j25]Kushal Batra, Kimberley M. Zorn, Daniel H. Foil
Quantum Machine Learning Algorithms for Drug Discovery Applications. J. Chem. Inf. Model. 61(6): 2641-2647 (2021) - [j24]Victor O. Gawriljuk, Daniel H. Foil
Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus. J. Chem. Inf. Model. 61(8): 3804-3813 (2021) - [j23]Thomas R. Lane, Sean Ekins
Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis. J. Chem. Inf. Model. 61(9): 4125-4130 (2021) - [j22]Victor O. Gawriljuk, Phyo Phyo Kyaw Zin, Ana C. Puhl
Machine Learning Models Identify Inhibitors of SARS-CoV-2. J. Chem. Inf. Model. 61(9): 4224-4235 (2021)
2010 – 2019
- 2017
- [i4]Antony J. Williams
The new alchemy: Online networking, data sharing and research activity distribution tools for scientists. F1000Research 6: 1315- (2017) - 2016
- [j21]Alex M. Clark
Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses. J. Chem. Inf. Model. 56(2): 275-285 (2016) - [j20]Sean Ekins, Alexander L. Perryman, Alex M. Clark, Robert C. Reynolds, Joel S. Freundlich:
Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015). J. Chem. Inf. Model. 56(7): 1332-1343 (2016) - 2015
- [j19]Sonya M. Hanson, Sean Ekins, John D. Chodera
Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies. J. Comput. Aided Mol. Des. 29(12): 1073-1086 (2015) - [j18]Alex M. Clark
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data. J. Cheminformatics 7: 9 (2015) - [j17]Alexander L. Perryman, Weixuan Yu, Xin Wang
A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of Mycobacterium tuberculosis InhA. J. Chem. Inf. Model. 55(3): 645-659 (2015) - [j16]Alex M. Clark
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets. J. Chem. Inf. Model. 55(6): 1231-1245 (2015) - [j15]Alex M. Clark
Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL. J. Chem. Inf. Model. 55(6): 1246-1260 (2015) - [i3]Sean Ekins
Finding small molecules for the 'next Ebola'. F1000Research 4: 58 (2015) - [i2]Sean Ekins
Machine learning models identify molecules active against the Ebola virus in vitro. F1000Research 4: 1091 (2015) - 2014
- [j14]Sean Ekins, Alex M. Clark, S. Joshua Swamidass
Bigger data, collaborative tools and the future of predictive drug discovery. J. Comput. Aided Mol. Des. 28(10): 997-1008 (2014) - [j13]Matthew D. Krasowski
Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays. J. Cheminformatics 6(1): 22 (2014) - [j12]Alex M. Clark
New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0. J. Cheminformatics 6(1): 38 (2014) - [j11]Sean Ekins, Richard Pottorf, Robert C. Reynolds, Antony J. Williams
Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis. J. Chem. Inf. Model. 54(4): 1070-1082 (2014) - [j10]Sean Ekins, Joel S. Freundlich, Robert C. Reynolds:
Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis. J. Chem. Inf. Model. 54(7): 2157-2165 (2014) - [j9]Nadia K. Litterman, Christopher A. Lipinski
Computational Prediction and Validation of an Expert's Evaluation of Chemical Probes. J. Chem. Inf. Model. 54(10): 2996-3004 (2014) - [j8]Sean Ekins, Ethan O. Perlstein:
Ten Simple Rules of Live Tweeting at Scientific Conferences. PLoS Comput. Biol. 10(8) (2014) - [i1]Nadia K. Litterman, Michele Rhee, David C. Swinney, Sean Ekins
Collaboration for rare disease drug discovery research. F1000Research 3: 261 (2014) - 2013
- [j7]Sean Ekins, Alex M. Clark
TB mobile: a mobile app for anti-tuberculosis molecules with known targets. J. Cheminformatics 5: 13 (2013) - [j6]Liying Zhang, Denis Fourches
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening. J. Chem. Inf. Model. 53(2): 475-492 (2013) - [j5]Sean Ekins, Joel S. Freundlich, Robert C. Reynolds:
Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation. J. Chem. Inf. Model. 53(11): 3054-3063 (2013) - 2012
- [j4]Antony J. Williams
Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models. PLoS Comput. Biol. 8(9) (2012)
2000 – 2009
- 2009
- [j3]Sean Ekins
Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR. PLoS Comput. Biol. 5(12) (2009) - 2002
- [j2]Sean Ekins
Towards a new age of virtual ADME/TOX and multidimensional drug discovery. J. Comput. Aided Mol. Des. 16(5-6): 381-401 (2002) - 2001
- [j1]Sean Ekins
Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication. J. Chem. Inf. Comput. Sci. 41(6): 1578-1586 (2001)
Coauthor Index
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