List of works - Barbara Zdrazil

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)

scientific article published on 26 February 2015

A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19

scientific article published on 25 November 2020

A look back at a pilot of the citation typing ontology ⬇️

scientific article published on 3 February 2023

Adverse outcome pathways: opportunities, limitations and open questions

scientific article published on 19 October 2017

Annotating Human P-Glycoprotein Bioassay Data

scientific article (publication date: August 2012)

Antitumor effects of guanosine-analog phosphonates identified by molecular modelling

scientific article published on 25 June 2010

Artificial intelligence for natural product drug discovery ⬇️

scientific article from 2023

Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling

scientific article published on 15 May 2013

Combining <i>In Vivo</i> Data with <i>In Silico</i> Predictions for Modeling Hepatic Steatosis by Using Stratified Bagging and Conformal Prediction

scientific article published on 21 December 2020

Current Advances in Studying Clinically Relevant Transporters of the Solute Carrier (SLC) Family by Connecting Computational Modeling and Data Science

scientific article published on 08 March 2019

Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides

scientific article published on 09 June 2021

Differences in metformin and thiamine uptake between human and mouse organic cation transporter OCT1: structural determinants and potential consequences for intrahepatic concentrations

scientific article published on 09 October 2020

Diversifying cheminformatics

scientific article published on 25 April 2022

ELIXIR and Toxicology: a community in development

scientific article published on 3 October 2023

Empowering pharmacoinformatics by linked life science data

scientific article

Exploiting open data: a new era in pharmacoinformatics

scientific article

From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter

scientific article

How Open Data Shapes In Silico Transporter Modeling

scientific article

Human polymerase alpha inhibitors for skin tumors. Part 2. Modeling, synthesis and influence on normal and transformed keratinocytes of new thymidine and purine derivatives

scientific article published on April 2010

Identification of anticancer OATP2B1 substrates by an in vitro triple-fluorescence-based cytotoxicity screen

scientific article published on 12 March 2019

Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening

scientific article published on 11 March 2022

Improving reproducibility and reusability in the Journal of Cheminformatics

scientific article published on 30 June 2023

Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling.

scientific article

Integrative Data Mining, Scaffold Analysis, and Sequential Binary Classification Models for Exploring Ligand Profiles of Hepatic Organic Anion Transporting Polypeptides (OATPs)

scientific article published on 8 November 2018

Molecular modelling studies of new potential human DNA polymerase α inhibitors

scientific article published on 20 October 2010

Moving targets in drug discovery

scientific article published on 19 November 2020

Mutations in the amino-terminus impair amphetamine-induced efflux by inducing inward-facing conformations of the serotonin transporter

scholarly article by Sonja Sucic et al published 2009 in BMC Pharmacology

Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns.

scientific article

Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1

scientific article published on 04 November 2019

Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes.

scientific article published on 22 March 2013

Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling

scientific article published on 12 June 2013

Reply to “FAIR chemical structure in the Journal of Cheminformatics”

Scientific competency questions as the basis for semantically enriched open pharmacological space development

scientific article

Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning

scientific article (publication date: 2016)

Similarity-Based Descriptors (SIBAR) as Tool for QSAR Studies on P-Glycoprotein Inhibitors: Influence of the Reference Set

Similarity-based descriptors (SIBAR) – A tool for safe exchange of chemical information?

scientific article published on 01 September 2005

Structural dissection of 13-epiestrones based on the interaction with human Organic anion-transporting polypeptide, OATP2B1

scientific article published on 06 March 2020

Taking Open Innovation to the Molecular Level - Strengths and Limitations ⬇️

scientific article (publication date: August 2012)

The N terminus of monoamine transporters is a lever required for the action of amphetamines

scientific article

The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature

scientific article published on 13 December 2017

The application of the open pharmacological concepts triple store (Open PHACTS) to support drug discovery research

scientific article published in 2014

Towards grouping concepts based on new approach methodologies in chemical hazard assessment: the read-across approach of the EU-ToxRisk project

scientific article published on 28 November 2019

Transporter assays and assay ontologies: useful tools for drug discovery

scientific article (publication date: June 2014)

What is the role of cheminformatics in a pandemic?

scientific article published on 02 March 2021

List of works by Barbara Zdrazil

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)

A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19

A look back at a pilot of the citation typing ontology ⬇️

Adverse outcome pathways: opportunities, limitations and open questions

Annotating Human P-Glycoprotein Bioassay Data

Antitumor effects of guanosine-analog phosphonates identified by molecular modelling

Artificial intelligence for natural product drug discovery ⬇️

Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling

Combining <i>In Vivo</i> Data with <i>In Silico</i> Predictions for Modeling Hepatic Steatosis by Using Stratified Bagging and Conformal Prediction

Current Advances in Studying Clinically Relevant Transporters of the Solute Carrier (SLC) Family by Connecting Computational Modeling and Data Science

Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides

Differences in metformin and thiamine uptake between human and mouse organic cation transporter OCT1: structural determinants and potential consequences for intrahepatic concentrations

Diversifying cheminformatics

ELIXIR and Toxicology: a community in development

ELIXIR and Toxicology: a community in development

Empowering pharmacoinformatics by linked life science data

Exploiting open data: a new era in pharmacoinformatics

From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter

How Open Data Shapes In Silico Transporter Modeling

Human polymerase alpha inhibitors for skin tumors. Part 2. Modeling, synthesis and influence on normal and transformed keratinocytes of new thymidine and purine derivatives

Identification of anticancer OATP2B1 substrates by an in vitro triple-fluorescence-based cytotoxicity screen

Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening

Improving reproducibility and reusability in the Journal of Cheminformatics

Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling.

Integrative Data Mining, Scaffold Analysis, and Sequential Binary Classification Models for Exploring Ligand Profiles of Hepatic Organic Anion Transporting Polypeptides (OATPs)

Molecular modelling studies of new potential human DNA polymerase α inhibitors

Moving targets in drug discovery

Mutations in the amino-terminus impair amphetamine-induced efflux by inducing inward-facing conformations of the serotonin transporter

Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns.

Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1

Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes.

Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling

Reply to “FAIR chemical structure in the Journal of Cheminformatics”

Scientific competency questions as the basis for semantically enriched open pharmacological space development

Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning

Similarity-Based Descriptors (SIBAR) as Tool for QSAR Studies on P-Glycoprotein Inhibitors: Influence of the Reference Set

Similarity-based descriptors (SIBAR) – A tool for safe exchange of chemical information?

Structural dissection of 13-epiestrones based on the interaction with human Organic anion-transporting polypeptide, OATP2B1

Taking Open Innovation to the Molecular Level - Strengths and Limitations ⬇️

The N terminus of monoamine transporters is a lever required for the action of amphetamines

The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature

The application of the open pharmacological concepts triple store (Open PHACTS) to support drug discovery research

Towards grouping concepts based on new approach methodologies in chemical hazard assessment: the read-across approach of the EU-ToxRisk project

Transporter assays and assay ontologies: useful tools for drug discovery

What is the role of cheminformatics in a pandemic?