List of works by Gerhard Ecker

'Big data' in pharmaceutical science: challenges and opportunities

scientific article

2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein

scientific article

A binary QSAR model for classification of hERG potassium channel blockers

scientific article published on 16 January 2008

A combined Hansch/Free-Wilson approach as predictive tool in QSAR studies on propafenone-type modulators of multidrug resistance

scientific article published on July 1998

A multivariate approach linking reported side effects of clinical antidepressant and antipsychotic trials to in vitro binding affinities

scientific article

A novel flow based hollow-fiber blood-brain barrier in vitro model with immortalised cell line PBMEC/C1-2.

scientific article published on 26 May 2006

A subset of highly effective propafenone-type multidrug resistance modulators lacks effects on cardiac action potential and mechanical twitch parameters of rat papillary muscles

scientific article published on 9 September 2003

A three-dimensional model for the substrate binding domain of the multidrug ATP binding cassette transporter LmrA.

scientific article

A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs

scientific article published on 09 March 2020

Aminorex, a metabolite of the cocaine adulterant levamisole, exerts amphetamine like actions at monoamine transporters

scientific article published on December 2013

Amphetamine actions at the serotonin transporter rely on the availability of phosphatidylinositol-4,5-bisphosphate

scientific article published on 24 June 2013

An In Silico Classification Model for Putative ABCC2 Substrates

scientific article published on 9 August 2012

An updated unified pharmacophore model of the benzodiazepine binding site on gamma-aminobutyric acid(a) receptors: correlation with comparative models

scientific article

Annotating Human P-Glycoprotein Bioassay Data

scientific article (publication date: August 2012)

Applicability Domain ANalysis (ADAN): a robust method for assessing the reliability of drug property predictions

scientific article

BCRP Inhibition: from Data Collection to Ligand-Based Modeling

scientific article

Back matter and MedChemWatch Issue 15

COVER: conformational oversampling as data augmentation for molecules

scientific article published on 18 March 2020

Characterization of a novel class of antimalarials and its applicability to plasmodial target identification

scientific article

Classification models for HERG inhibitors by counter-propagation neural networks

scientific article published on October 2008

Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling

scientific article published on 15 May 2013

Coexistence of passive and carrier-mediated processes in drug transport

scientific article

Computational models for predicting the interaction with ABC transporters

scientific article published on June 2014

Computational models for prediction of interactions with ABC-transporters

scientific article published on 14 March 2008

Data-driven homology modelling of P-glycoprotein in the ATP-bound state indicates flexibility of the transmembrane domains.

scientific article

Determination of the new MDR-modifier PFP 6 and its metabolites in human liver microsomes by high-performance liquid chromatography

scientific article published on May 1996

Development of an in vitro blood-brain barrier model based on immortalized porcine brain microvascular endothelial cells

scientific article published on February 2004

Development of potential selective and reversible pyrazoline based MAO-B inhibitors as MAO-B PET tracer precursors and reference substances for the early detection of Alzheimer's disease.

scientific article

Diazepam-bound GABAA receptor models identify new benzodiazepine binding-site ligands

scientific article

EUFEPS 2002 - new safe medicines faster

scientific article published on 01 December 2002

Editorial [Hot Topic: Drug Efflux Pumps - A Continuing Challenge (Executive Editors: Gerhard F. Ecker / Peter Chiba)]

Editorial: Molecular Informatics -- A Leading Discipline in a Complex Emerging Field

scholarly article published January 2012 in Molecular Informatics

Editorial: Sustained Success of Molecular Informatics

scientific article published in January 2013

Editorial:Molecular InformaticsGaining Impact

scientific article published on 01 September 2012

Efficient modulation of γ-aminobutyric acid type A receptors by piperine derivatives

scientific article

Ein Verfahren zur Synthese der Enantiomere von Propafenon

Ensemble Rule-Based Classification of Substrates of the Human ABC-Transporter ABCB1 Using Simple Physicochemical Descriptors

scientific article published on 9 March 2010

Evidence-based approach to assess passive diffusion and carrier-mediated drug transport

scientific article published on 04 April 2012

Exhaustive sampling of docking poses reveals binding hypotheses for propafenone type inhibitors of P-glycoprotein

scientific article

Experimental characterization of the human non-sequence-specific nucleic acid interactome

scientific article

Exploiting open data: a new era in pharmacoinformatics

scientific article

Exploring the molecular determinants for subtype-selectivity of 2-amino-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid analogs as betaine/GABA transporter 1 (BGT1) substrate-inhibitors

scientific article published on 03 August 2020

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors

scientific article published on 29 March 2012

Future directions for drug transporter modelling.

scientific article published on October 2007

GRAIL: GRids of phArmacophore Interaction fieLds

scientific article published on 20 August 2018

Homology model of the multidrug transporter LmrA from Lactococcus lactis

article

How Far Could We Go with Open Data - A Case Study for TRPV1 Antagonists

scientific article (publication date: June 2013)

How to solve the problems of docking into a symmetric binding site: the example of the HERG channel

scientific article published on 31 July 2013

Identification of ligand-binding regions of P-glycoprotein by activated-pharmacophore photoaffinity labeling and matrix-assisted laser desorption/ionization-time-of-flight mass spectrometry.

scientific article

Identification of novel positive allosteric modulators and null modulators at the GABAA receptor α+β- interface

scientific article published on May 2013

Image Based Liver Toxicity Prediction

scientific article published on 07 February 2020

Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design

scientific article published on 20 April 2010

Improved synthesis and pharmacologic activity of the enantiomers of a new benzofurane type antiarrhythmic compound

article

In silico prediction models for blood-brain barrier permeation

scientific article

In silico screening with benzofurane- and benzopyrane-type MDR-modulators

scientific article published on March 2003

In silicoprediction of substrate properties for ABC-multidrug transporters

Inhibitors of ABC-type drug efflux pumps: an overview of the current patent situation

article published in 2004

Inhibitors of p-glycoprotein--lead identification and optimisation

scientific article

Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study

scientific article

Insights into phenylalanine derivatives recognition of VLA-4 integrin: from a pharmacophoric study to 3D-QSAR and molecular docking analyses

scientific article published in September 2004

Insights into structure-activity relationship of GABAA receptor modulating coumarins and furanocoumarins

scientific article

Interaction field based and hologram based QSAR analysis of propafenone-type modulators of multidrug resistance.

scientific article

Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein

scientific article published on 22 June 2018

Intramolecular distribution of hydrophobicity influences pharmacological activity of propafenone-type MDR modulators

scientific article published on June 2004

Lead identification for modulators of multidrug resistance based on in silico screening with a pharmacophoric feature model

scientific article

Levcromakalim Revisited: NMR Spectroscopic and Theoretical Investigations

Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors

scientific article published on 10 May 2018

Ligand and structure-based classification models for prediction of P-glycoprotein inhibitors

scientific article published on 9 January 2014

Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case

scientific article published on 4 January 2017

MCASE study of the multidrug resistance reversal activity of propafenone analogs

scientific article published in May 2003

MedChemComm in partnership with the EFMC

MedChemComm in partnership with the European Federation for Medicinal Chemistry

Medicinal chemistry in the era of big data

scientific article published on 14 July 2015

Meet the MedChemComm Editorial Board

Modulation of GABAA-receptors by honokiol and derivatives: subtype selectivity and structure-activity relationship

scientific article published on 12 July 2011

Molecular Informatics - The First Year.

scientific article

Molecular Informatics Going “Fully Online”

scientific article published on 01 January 2014

Molecular Informatics- From Models to Molecules and Systems

scientific article published on 01 January 2010

Molecular analysis of the site for 2-arachidonylglycerol (2-AG) on the β₂ subunit of GABA(A) receptors

scientific article

Molecular dissection of dual pseudosymmetric solute translocation pathways in human P-glycoprotein.

scientific article

Multispecificity of drug transporters: probing inhibitor selectivity for the human drug efflux transporters ABCB1 and ABCG2.

scientific article published on December 2007

Mutational analysis of the high-affinity zinc binding site validates a refined human dopamine transporter homology model

scientific article

Open Innovation in Drug Discovery.

scientific article

Open PHACTS: semantic interoperability for drug discovery ⬇️

scientific article (publication date: November 2012)

P-glycoprotein substrate binding domains are located at the transmembrane domain/transmembrane domain interfaces: a combined photoaffinity labeling-protein homology modeling approach

scientific article

Passive lipoidal diffusion and carrier-mediated cell uptake are both important mechanisms of membrane permeation in drug disposition

scientific article published on 06 May 2014

Pharmacoinformatic approaches to design natural product type ligands of ABC-transporters

scientific article published on May 2010

Pharmacological Characterization of a Betaine/GABA Transporter 1 (BGT1) Inhibitor Displaying an Unusual Biphasic Inhibition Profile and Anti-seizure Effects

scientific article published on 04 April 2020

Pore-exposed tyrosine residues of P-glycoprotein are important hydrogen-bonding partners for drugs.

scientific article published on 23 December 2013

Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters-An in Silico Modeling Approach.

scientific article published on 7 February 2017

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

scientific article published on 13 December 2018

Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps

scientific article published in Scientific Reports

Predicting ligand interactions with ABC transporters in ADME.

scientific article

Prediction of the aroma quality and the threshold values of some pyrazines using artificial neural networks.

scientific article published in August 2001

Predictive QSAR Models for Polyspecific Drug Targets: The Importance of Feature Selection

article

Predictive models for HERG channel blockers: ligand-based and structure-based approaches.

scientific article published on January 2007

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

scientific article published on 12 June 2013

Probing the stereoselectivity of P-glycoprotein-synthesis, biological activity and ligand docking studies of a set of enantiopure benzopyrano[3,4-b][1,4]oxazines

scientific article

Propafenone analogue with additional H-bond acceptor group shows increased inhibitory activity on P-glycoprotein

scientific article published on 09 January 2020

ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction

scientific article published in 2024

Quantenchemische Untersuchungen an Levcromakalim

Random mutagenesis of the prokaryotic peptide transporter YdgR identifies potential periplasmic gating residues

scientific article

Recent developments in overcoming tumour cell multi-drug resistance

Resveratrol analogues as selective cyclooxygenase-2 inhibitors: synthesis and structure-activity relationship

scientific article published in November 2004

Reversal of antifungal resistance mediated by ABC efflux pumps from Candida albicans functionally expressed in yeast

scientific article published in September 2003

Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)

scientific article published on 21 October 2019

Role of transmembrane domain/transmembrane domain interfaces of P-glycoprotein (ABCB1) in solute transport. Convergent information from photoaffinity labeling, site directed mutagenesis and in silico importance prediction

scientific article published on January 2006

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2– Benzodiazepine Site

scientific article published on 08 August 2018

Self-Organizing Maps for In Silico Screening and Data Visualization

scientific article

Self-organizing maps for identification of new inhibitors of P-glycoprotein

scientific article

Similarity based SAR (SIBAR) as tool for early ADME profiling

scientific article

Similarity-based SIBAR descriptors for classification of chemically diverse hERG blockers

scientific article published on 14 February 2009

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

scientific article published on 01 September 2005

Structural and molecular aspects of betaine-GABA transporter 1 (BGT1) and its relation to brain function

scientific article published on 18 May 2019

Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1).

scientific article

Structure-activity relationship studies of propafenone analogs based on P-glycoprotein ATPase activity measurements.

scientific article published on November 1999

Structure-activity relationships, ligand efficiency, and lipophilic efficiency profiles of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein

scientific article

Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models

scientific article published on 10 April 2020

Studies on propafenone-type modulators of multidrug resistance VI. Synthesis and pharmacological activity of compounds with varied spacer length between the central aromatic ring and the nitrogen atom

scholarly article by Peter Chiba et al published May 1998 in Il Farmaco

Substituted 4-acylpyrazoles and 4-acylpyrazolones: synthesis and multidrug resistance-modulating activity.

scientific article published in October 1998

Subtle Structural Differences Trigger Inhibitory Activity of Propafenone Analogues at the Two Polyspecific ABC Transporters: P-Glycoprotein (P-gp) and Breast Cancer Resistance Protein (BCRP).

scientific article published on 10 March 2016

Syntheses and antigestagenic activity of mifepristone derivatives

scientific article

Synthesis and antitumor-evaluation of cyclopropyl-containing combretastatin analogs

scientific article published on 20 October 2009

Synthesis and in Vitro Multidrug Resistance Modulating Activity of a Series of Dihydrobenzopyrans and Tetrahydroquinolines†

Synthesis and in silico evaluation of novel compounds for PET-based investigations of the norepinephrine transporter.

scientific article published on 20 January 2015

Synthesis and multidrug-resistance modulating activity of a series of thienothiazines

scientific article

Synthesis and pharmacological activity of the stereoisomers of GP-88, a propafenone-type modulator of multidrug resistance

scientific article published on 01 April 1998

Synthesis, biological evaluation and 3D-QSAR studies of new chalcone derivatives as inhibitors of human P-glycoprotein

scientific article published on 15 February 2014

Synthesis, spasmolytic activity and structure-activity relationship study of a series of polypharmacological thiobenzanilides

scientific article published on 20 October 2010

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

scientific article (publication date: August 2012)

Targeting drug-efflux pumps -- a pharmacoinformatic approach.

scientific article published on 4 August 2005

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

scientific article

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

scientific article published in 2014

The hERG potassium channel and drug trapping: insight from docking studies with propafenone derivatives

scientific article

The high-affinity binding site for tricyclic antidepressants resides in the outer vestibule of the serotonin transporter

scientific article

Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis

Topological distance based 3D descriptors for use in QSAR and diversity analysis

scientific article

Translation Termination Factor GSPT1 Is a Phenotypically Relevant Off-Target of Heterobifunctional Phthalimide Degraders.

scientific article

Transmembrane drug transporter - taxonomy, assays, and their role in drug discovery

scientific article published in June 2014

Transporter taxonomy - a comparison of different transport protein classification schemes

scientific article published on June 2014

Trapping and dissociation of propafenone derivatives in HERG channels

scientific article

Troxacitabine (Shire Pharmaceuticals).

scientific article published in October 2002

Troxacitabine Shire Pharmaceuticals

Use of shape similarities for the classification of P-glycoprotein substrates and nonsubstrates

scientific article published on July 2011

Using structural and mechanistic information to design novel inhibitors/substrates of P-glycoprotein

scientific article published on January 2010

Valerenic acid derivatives as novel subunit-selective GABAA receptor ligands - in vitro and in vivo characterization

scientific article

para-Trifluoromethyl-methcathinone is an allosteric modulator of the serotonin transporter

scientific article published on 24 April 2019

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