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

artículo científico publicado en 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.

artículo científico publicado en 2017

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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 14 de febrero de 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.

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado el 27 de marzo de 2013

ELIXIR and Toxicology: a community in development

artículo científico publicado en 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 ⬇️

artículo científico publicado el 25 de julio de 2013

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

artículo científico publicado en 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

artículo científico publicado en 2020

Molecular Property Filters Describing Pharmacokinetics and Drug Binding ⬇️

artículo científico publicado el 1 de enero de 2012

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

artículo científico publicado en 2014

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

artículo científico publicado el 3 de junio de 2013

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

artículo científico publicado en 2016

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

artículo científico publicado el 14 de octubre de 2011

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

artículo científico publicado en 2015

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

scientific article published on 06 July 2018

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