Publications by authors named "Uko Maran"

40Publications

Binary and multi-class classification for androgen receptor agonists, antagonists and binders.

Chemosphere 2021 Jan 11;262:128313. Epub 2020 Sep 11.

University of Tartu, Institute of Chemistry, Ravila 14A, Tartu, 50411, Estonia. Electronic address:

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http://dx.doi.org/10.1016/j.chemosphere.2020.128313DOI Listing
January 2021

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.

Environ Health Perspect 2020 02 7;128(2):27002. Epub 2020 Feb 7.

National Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.

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http://dx.doi.org/10.1289/EHP5580DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7064318PMC
February 2020

Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System.

J Chem Inf Model 2019 05 11;59(5):2442-2455. Epub 2019 Mar 11.

Institute of Chemistry , University of Tartu , Ravila 14A , Tartu 50411 , Estonia.

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http://dx.doi.org/10.1021/acs.jcim.8b00833DOI Listing
May 2019

pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling.

Authors:
Mare Oja Uko Maran

Eur J Pharm Sci 2018 Oct 6;123:429-440. Epub 2018 Jul 6.

Institute of Chemistry, University of Tartu, Ravila 14A, Tartu 50411, Estonia. Electronic address:

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http://dx.doi.org/10.1016/j.ejps.2018.07.014DOI Listing
October 2018

Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets.

J Mol Graph Model 2017 09 24;76:205-223. Epub 2017 Jun 24.

Institute of Chemistry, University of Tartu, Tartu 50411, Estonia. Electronic address:

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http://dx.doi.org/10.1016/j.jmgm.2017.06.019DOI Listing
September 2017

QSAR modeling and chemical space analysis of antimalarial compounds.

J Comput Aided Mol Des 2017 May 3;31(5):441-451. Epub 2017 Apr 3.

Laboratoire de Chemoinformatique, UMR7140 CNRS-Université de Strasbourg, 1 rue Blaise Pascal, 67000, Strasbourg, France.

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http://dx.doi.org/10.1007/s10822-017-0019-4DOI Listing
May 2017

Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development.

Mol Inform 2017 03 25;36(3). Epub 2016 Oct 25.

Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.

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http://dx.doi.org/10.1002/minf.201600082DOI Listing
March 2017

Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds.

Authors:
Mare Oja Uko Maran

SAR QSAR Environ Res 2016 Oct 17;27(10):813-832. Epub 2016 Oct 17.

Institute of Chemistry, University of Tartu, Tartu, Estonia.

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https://www.tandfonline.com/doi/full/10.1080/1062936X.2016.1
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http://dx.doi.org/10.1080/1062936X.2016.1238408DOI Listing
October 2016

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids.

Molecules 2016 Jun 29;21(7). Epub 2016 Jun 29.

Bioorganic and Medicinal Chemistry Team, UMR 7509 CNRS-Université de Strasbourg, European School of Chemistry, Polymers and Materials (ECPM), 25, rue Becquerel, Strasbourg F-67087, France.

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http://dx.doi.org/10.3390/molecules21070853DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273176PMC
June 2016

The Permeability of an Artificial Membrane for Wide Range of pH in Human Gastrointestinal Tract: Experimental Measurements and Quantitative StructureActivity Relationship.

Authors:
Mare Oja Uko Maran

Mol Inform 2015 06 18;34(6-7):493-506. Epub 2015 Jun 18.

Institute of Chemistry, University of Tartu, Ravila 14A, Tartu 50411, Estonia phone +372 7 375 254, fax +372 7 375 264.

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http://dx.doi.org/10.1002/minf.201400147DOI Listing
June 2015

Improving the use of ranking in virtual screening against HIV-1 integrase with triangular numbers and including ligand profiling with antitargets.

J Chem Inf Model 2014 Nov 23;54(11):3172-85. Epub 2014 Oct 23.

Institute of Chemistry, University of Tartu , Ravila14a, Tartu 50411, Estonia.

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http://dx.doi.org/10.1021/ci500300uDOI Listing
November 2014

QSAR DataBank - an approach for the digital organization and archiving of QSAR model information.

J Cheminform 2014 14;6:25. Epub 2014 May 14.

Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia.

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http://dx.doi.org/10.1186/1758-2946-6-25DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4047268PMC
June 2014

Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata.

Chemosphere 2014 Feb 26;96:23-32. Epub 2013 Jul 26.

Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, Tallinn 12618, Estonia. Electronic address:

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http://dx.doi.org/10.1016/j.chemosphere.2013.06.088DOI Listing
February 2014

From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions.

J Comput Aided Mol Des 2013 Jul 25;27(7):583-603. Epub 2013 Jul 25.

Institute of Chemistry, University of Tartu, Ravila 14A, Tartu, Estonia.

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http://link.springer.com/10.1007/s10822-013-9664-4
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http://dx.doi.org/10.1007/s10822-013-9664-4DOI Listing
July 2013

Quantitative relationship between rate constants and molecular structure descriptors for the gas phase hydrogen abstraction reactions.

SAR QSAR Environ Res 2013 3;24(6):501-18. Epub 2013 Jun 3.

Institute of Chemistry, University of Tartu, Tartu, Estonia.

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http://dx.doi.org/10.1080/1062936X.2013.792869DOI Listing
January 2014

DrugLogit: logistic discrimination between drugs and nondrugs including disease-specificity by assigning probabilities based on molecular properties.

J Chem Inf Model 2012 Aug 7;52(8):2165-80. Epub 2012 Aug 7.

Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia.

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http://dx.doi.org/10.1021/ci200587hDOI Listing
August 2012

Disease-Specific Differentiation Between Drugs and Non-Drugs Using Principal Component Analysis of Their Molecular Descriptor Space.

Mol Inform 2012 May 3;31(5):369-83. Epub 2012 May 3.

Institute of Chemistry, University of Tartu, Ravila 14A, Tartu 50411, Estonia phone: (+372) 7375254; fax: (+372) 7375264.

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http://dx.doi.org/10.1002/minf.201100094DOI Listing
May 2012

Combined approach using ligand efficiency, cross-docking, and antitarget hits for wild-type and drug-resistant Y181C HIV-1 reverse transcriptase.

J Chem Inf Model 2011 Oct 15;51(10):2595-611. Epub 2011 Sep 15.

Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia.

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http://pubs.acs.org/doi/abs/10.1021/ci200203h
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http://dx.doi.org/10.1021/ci200203hDOI Listing
October 2011

A general treatment of solubility 4. Description and analysis of a PCA model for ostwald solubility coefficients.

J Chem Inf Model 2010 Jul;50(7):1275-83

Institute of Chemistry, University of Tartu, 14A Ravila, Tartu 50411, Estonia.

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http://dx.doi.org/10.1021/ci1000828DOI Listing
July 2010

Drug efficiency indices for improvement of molecular docking scoring functions.

J Comput Chem 2010 Jan;31(1):174-84

Institute of Chemistry, University of Tartu, Jakobi 2, Tartu 51014, Estonia.

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http://dx.doi.org/10.1002/jcc.21306DOI Listing
January 2010

Design of multi-binding-site inhibitors, ligand efficiency, and consensus screening of avian influenza H5N1 wild-type neuraminidase and of the oseltamivir-resistant H274Y variant.

J Chem Inf Model 2008 Oct 11;48(10):2074-80. Epub 2008 Oct 11.

Institute of Chemistry, University of Tartu, Jakobi 2-319, Tartu, Estonia.

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http://pubs.acs.org/doi/abs/10.1021/ci800242z
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http://dx.doi.org/10.1021/ci800242zDOI Listing
October 2008

The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity.

Chemosphere 2008 Jun 8;72(5):772-80. Epub 2008 May 8.

Institute of Chemistry, University of Tartu, Tartu, Estonia.

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http://dx.doi.org/10.1016/j.chemosphere.2008.03.016DOI Listing
June 2008

Modeling the toxicity of chemicals to Tetrahymena pyriformis using heuristic multilinear regression and heuristic back-propagation neural networks.

J Chem Inf Model 2007 Nov-Dec;47(6):2271-9. Epub 2007 Nov 7.

Institute of Chemistry, University of Tartu, 2 Jakobi Str., Tartu, Estonia.

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http://pubs.acs.org/doi/abs/10.1021/ci700231c
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http://dx.doi.org/10.1021/ci700231cDOI Listing
February 2008

Structure-based calculation of drug efficiency indices.

Bioinformatics 2007 Oct 5;23(20):2678-85. Epub 2007 Sep 5.

Institute of Chemical Physics, University of Tartu, 2 Jakobi Street, 51014 Tartu, Estonia.

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http://dx.doi.org/10.1093/bioinformatics/btm431DOI Listing
October 2007

QSPR modeling of solubility of polyaromatic hydrocarbons and fullerene in 1-octanol and n-heptane.

J Phys Chem B 2007 Aug 28;111(33):9853-7. Epub 2007 Jul 28.

Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia.

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http://pubs.acs.org/doi/abs/10.1021/jp071679x
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http://dx.doi.org/10.1021/jp071679xDOI Listing
August 2007

Open computing grid for molecular science and engineering.

J Chem Inf Model 2006 May-Jun;46(3):953-9

Department of Chemistry, University of Tartu, Tartu, Jakobi 2, 51014 Estonia.

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http://dx.doi.org/10.1021/ci050354fDOI Listing
June 2006

A general treatment of solubility. 3. Principal component analysis (PCA) of the solubilities of diverse solutes in diverse solvents.

J Chem Inf Model 2005 Jul-Aug;45(4):913-23

Florida Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA.

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http://dx.doi.org/10.1021/ci0496189DOI Listing
May 2006

QSPR treatment of the soil sorption coefficients of organic pollutants.

J Chem Inf Model 2005 Jan-Feb;45(1):94-105

Institute of Chemical Physics, Department of Chemistry, University of Tartu, 2 Jakobi Str., Tartu 51014, Estonia.

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http://dx.doi.org/10.1021/ci0498766DOI Listing
February 2005

A general treatment of solubility. 2. QSPR prediction of free energies of solvation of specified solutes in ranges of solvents.

J Chem Inf Comput Sci 2003 Nov-Dec;43(6):1806-14

Florida Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA.

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http://dx.doi.org/10.1021/ci034122xDOI Listing
October 2004

A general treatment of solubility. 1. The QSPR correlation of solvation free energies of single solutes in series of solvents.

J Chem Inf Comput Sci 2003 Nov-Dec;43(6):1794-805

Florida Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA.

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http://dx.doi.org/10.1021/ci034120cDOI Listing
October 2004

A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins.

J Chem Inf Comput Sci 2003 Sep-Oct;43(5):1576-83

Department of Chemistry, Tartu University, 2 Jakobi Street, 51014 Tartu, Estonia.

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http://dx.doi.org/10.1021/ci034052uDOI Listing
July 2004

The present utility and future potential for medicinal chemistry of QSAR/QSPR with whole molecule descriptors.

Curr Top Med Chem 2002 Dec;2(12):1333-56

Department of Chemistry, University of Florida, Gainesvilleracas, Florida 32611, USA.

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http://dx.doi.org/10.2174/1568026023392922DOI Listing
December 2002

General and class specific models for prediction of soil sorption using various physicochemical descriptors.

J Chem Inf Comput Sci 2002 Nov-Dec;42(6):1450-9

Institute for Risk Assessment Sciences, Utrecht University, P.O. Box 80176, 3508 TD Utrecht, The Netherlands.

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http://dx.doi.org/10.1021/ci025540pDOI Listing
February 2003