Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses
Clark, Alex M, Dole, Krishna, Ekins, Sean
Published in Journal of chemical information and modeling (22.02.2016)
Published in Journal of chemical information and modeling (22.02.2016)
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Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
Clark, Alex M, Dole, Krishna, Coulon-Spektor, Anna, McNutt, Andrew, Grass, George, Freundlich, Joel S, Reynolds, Robert C, Ekins, Sean
Published in Journal of chemical information and modeling (22.06.2015)
Published in Journal of chemical information and modeling (22.06.2015)
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Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB)
Ekins, Sean, Spektor, Anna Coulon, Clark, Alex M., Dole, Krishna, Bunin, Barry A.
Published in Drug discovery today (01.03.2017)
Published in Drug discovery today (01.03.2017)
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A collaborative database and computational models for tuberculosis drug discovery
Ekins, Sean, Bradford, Justin, Dole, Krishna, Spektor, Anna, Gregory, Kellan, Blondeau, David, Hohman, Moses, Bunin, Barry A
Published in Molecular bioSystems (01.05.2010)
Published in Molecular bioSystems (01.05.2010)
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Data Mining and Computational Modeling of High-Throughput Screening Datasets
Ekins, Sean, Clark, Alex M, Dole, Krishna, Gregory, Kellan, Mcnutt, Andrew M, Spektor, Anna Coulon, Weatherall, Charlie, Litterman, Nadia K, Bunin, Barry A
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2018)
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2018)
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Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis
Ekins, Sean, Kaneko, Takushi, Lipinski, Christopher A, Bradford, Justin, Dole, Krishna, Spektor, Anna, Gregory, Kellan, Blondeau, David, Ernst, Sylvia, Yang, Jeremy, Goncharoff, Nicko, Hohman, Moses M, Bunin, Barry A
Published in Molecular bioSystems (01.11.2010)
Published in Molecular bioSystems (01.11.2010)
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A collaborative database and computational models for tuberculosis drug discoveryElectronic supplementary information (ESI) available: Includes supplemental tables for Bayesian models, supplemental figures showing important descriptors in Bayesian models, examples of molecules common between two datasets, an example of a molecule in the CDD database, and pharmacophore screening results from database searching. See DOI: 10.1039/b917766c
Ekins, Sean, Bradford, Justin, Dole, Krishna, Spektor, Anna, Gregory, Kellan, Blondeau, David, Hohman, Moses, Bunin, Barry A
Year of Publication 10.05.2010
Year of Publication 10.05.2010
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Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosisElectronic supplementary information (ESI) available: Supplementary figures and methods. The Bayesian models created in Discovery Studio are available from the authors upon written request. See DOI: 10.1039/c0mb00104jContributions of co-authors: SE directed and performed the computational analyses and wrote all versions of the manuscript, TK assisted with medicinal chemistry expertise,data
Ekins, Sean, Kaneko, Takushi, Lipinski, Christopher A, Bradford, Justin, Dole, Krishna, Spektor, Anna, Gregory, Kellan, Blondeau, David, Ernst, Sylvia, Yang, Jeremy, Goncharoff, Nicko, Hohman, Moses M, Bunin, Barry A
Year of Publication 01.11.2010
Year of Publication 01.11.2010
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