List of works - Uko Maran

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

scientific article published on 01 December 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.

scientific article

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

Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model

scientific article published on 6 December 2014

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor ⬇️

scientific article published on February 14, 2013

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

scientific article published on 8 April 2016

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

scientific article

Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1 ⬇️

scientific article published on March 27, 2013

ELIXIR and Toxicology: a community in development

scientific article published on 3 October 2023

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 ⬇️

scientific article published on July 25, 2013

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

scientific article published on 29 June 2016

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

scientific article published on 11 March 2019

Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives

scientific article published on 01 December 2020

Molecular Property Filters Describing Pharmacokinetics and Drug Binding ⬇️

scientific article published on January 1, 2012

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

scientific article (publication date: 2014)

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

scientific article published on 03 June 2013

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

scientific article published on 17 October 2016

Quantitative structure–activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors ⬇️

scientific article published on October 14, 2011

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

scientific article published on 18 June 2015

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

scientific article published on 06 July 2018

List of works by Uko Maran