Uko Maran

发表

Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales promelas)

Emilio Benfenati, Mathilde Romberg, Uko Maran, 2007, GCCB.

QsarDB - first hundred DOI-s for predictive models

Uko Maran, 2014 .

Drug efficiency indices for improvement of molecular docking scoring functions

Uko Maran, Alfonso T. García-Sosa, Csaba Hetényi, 2010, J. Comput. Chem..

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

Uko Maran, Sulev Sild, Mare Oja, 2019, J. Chem. Inf. Model..

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

Uko Maran, Sulev Sild, Alfonso T. García-Sosa, 2008, J. Chem. Inf. Model..

General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors

Dan C. Fara, Uko Maran, Mati Karelson, 2002, J. Chem. Inf. Comput. Sci..

Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase

Uko Maran, Sulev Sild, Kalev Takkis, 2011, J. Chem. Inf. Model..

QSAR modeling and chemical space analysis of antimalarial compounds

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017, Journal of Computer-Aided Molecular Design.

QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models

Uko Maran, Sulev Sild, Villu Ruusmann, 2015, Journal of Cheminformatics.

A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

Dan C. Fara, Alan R. Katritzky, Uko Maran, 2005, J. Chem. Inf. Model..

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

Uko Maran, Sulev Sild, Villu Ruusmann, 2014, Journal of Cheminformatics.

A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents

Polina V. Oliferenko, Alexander A. Oliferenko, Alan R. Katritzky, 2003, J. Chem. Inf. Comput. Sci..

QSAR Modeling of Mutagenicity on Non-Congeneric Sets of Organic Compounds

Uko Maran, Sulev Sild, 2004, Artificial Intelligence Methods And Tools For Systems Biology.

OpenMolGRID: Using Automated Workflows in GRID Computing Environment

Bernd Schuller, Emilio Benfenati, Mathilde Romberg, 2005, EGC.

A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins

Uko Maran, Mati Karelson, Csaba Hetényi, 2003, J. Chem. Inf. Comput. Sci..

Mining of the chemical information in GRID environment

Uko Maran, Sulev Sild, Kalev Takkis, 2007, Future Gener. Comput. Syst..

Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures

Alan R. Katritzky, Uko Maran, Douglas B. Tatham, 2001, J. Chem. Inf. Comput. Sci..

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

Igor V Tetko, Alexander Tropsha, Uko Maran, 2017, Molecular informatics.

QSAR Modeling of Genotoxicity on Non-congeneric Sets of Organic Compounds

Uko Maran, Sulev Sild, S. Sild, 2003, Artificial Intelligence Review.

A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

Polina V. Oliferenko, Alexander A. Oliferenko, Alan R. Katritzky, 2003, J. Chem. Inf. Comput. Sci..

DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties

Uko Maran, Alfonso T. García-Sosa, Csaba Hetényi, 2012, J. Chem. Inf. Model..

Chemomentum - UNICORE 6 Based Infrastructure for Complex Applications in Science and Technology

Bernd Schuller, Kim K. Baldridge, Marco Pintore, 2007, Euro-Par Workshops.

Modeling the Toxicity of Chemicals to Tetrahymena pyriformis Using Heuristic Multilinear Regression and Heuristic Back-Propagation Neural Networks

Uko Maran, Sulev Sild, Iiris Kahn, 2007, J. Chem. Inf. Model..

Open Computing Grid for Molecular Science and Engineering

Uko Maran, Sulev Sild, Mati Karelson, 2006, J. Chem. Inf. Model..

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

Giuseppina C. Gini, Emilio Benfenati, Marjan Vracko, 2005, J. Chem. Inf. Model..

Interpretation of Quantitative Structure-Property and -Activity Relationships

Emilio Benfenati, Subhash C. Basak, Alan R. Katritzky, 2001, J. Chem. Inf. Comput. Sci..

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

Uko Maran, Villu Ruusmann, U. Maran, 2013, Journal of Computer-Aided Molecular Design.

Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets

Uko Maran, Alfonso T. García-Sosa, U. Maran, 2014, J. Chem. Inf. Model..

QSPR Treatment of the Soil Sorption Coefficients of Organic Pollutants

Dan C. Fara, Uko Maran, Mati Karelson, 2005, J. Chem. Inf. Model..

Docking and Virtual Screening Using Distributed Grid Technology

Uko Maran, Sulev Sild, Alfonso T. García-Sosa, 2009 .

Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach

Alan R. Katritzky, Uko Maran, Mati Karelson, 1997, J. Chem. Inf. Comput. Sci..

A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients

Alan R. Katritzky, Uko Maran, William E. Acree, 2010, J. Chem. Inf. Model..

Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships

Alan R. Katritzky, Uko Maran, Douglas B. Tatham, 2001, J. Chem. Inf. Comput. Sci..

QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications

Alan R. Katritzky, Uko Maran, Mati Karelson, 1999 .

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

The Present Utility and Future Potential for Medicinal Chemistry of QSAR/QSPR with Whole Molecule Descriptors

Dan C. Fara, Alan R. Katritzky, Uko Maran, 2003 .

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

Dana Martin, Uko Maran, Sulev Sild, 2007, The journal of physical chemistry. B.

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

Uko Maran, Anne Kahru, Villem Aruoja, 2014, Chemosphere.

A COMPREHENSIVE QSAR TREATMENT OF THE GENOTOXICITY OF HETEROAROMATIC AND AROMATIC AMINES

Alan R. Katritzky, Uko Maran, Mati Karelson, 1999 .

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

Uko Maran, Alfonso T García-Sosa, Csaba Hetényi, 2012, Molecular informatics.

Interpretation of Quantitative Structure—Property and —Activity Relationships.

Emilio Benfenati, Subhash C. Basak, Alan R. Katritzky, 2001 .

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

Uko Maran, Mati Karelson, Andre Lomaka, 2002, Current topics in medicinal chemistry.

Non-Linear QSAR Treatment of Genotoxicity

Uko Maran, Sulev Sild, Mati Karelson, 2000 .

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

Uko Maran, Birgit Viira, U. Maran, 2017, Journal of molecular graphics & modelling.

QSPR and QSAR Models Derived with CODESSA Multipurpose Statistical Analysis Software

Alan R. Katritzky, Uko Maran, Mati Karelson, 1999 .

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

Uko Maran, Sulev Sild, Alfonso T. García-Sosa, 2018, Environmental health perspectives.

Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure—Toxicity Relationships.

Alan R. Katritzky, Uko Maran, Douglas B. Tatham, 2001 .

UNICORE - a middleware for Life Sciences Grids

Kim K. Baldridge, Emilio Benfenati, Uko Maran, 2009 .

Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins.

Uko Maran, Mati Karelson, Gábor Paragi, 2006, Journal of the American Chemical Society.