Gerhard F Ecker

发表

Image Based Liver Toxicity Prediction

Ece Asilar, Jennifer Hemmerich, Gerhard F Ecker, 2020, J. Chem. Inf. Model..

Exploiting open data: a new era in pharmacoinformatics.

Barbara Zdrazil, Floriane Montanari, Lars Richter, 2014, Future medicinal chemistry.

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

Gerhard F Ecker, Roger Estrada-Tejedor, G. Ecker, 2018, Scientific Reports.

Molecular Informatics – From Models to Molecules and Systems

Gisbert Schneider, Jordi Mestres, Knut Baumann, 2010, Molecular informatics.

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

Gerhard F Ecker, Daria A Tsareva, G. Ecker, 2013, Molecular informatics.

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

Matteo Masetti, Maurizio Recanatini, Andrea Cavalli, 2018, J. Chem. Inf. Model..

GRAIL: GRids of phArmacophore Interaction fieLds.

Thomas Seidel, Riccardo Martini, Thierry Langer, 2018, Journal of chemical theory and computation.

Taking Open Innovation to the Molecular Level - Strengths and Limitations

Barbara Zdrazil, Niklas Blomberg, Gerhard F Ecker, 2012, Molecular informatics.

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

Thierry Langer, Lars Richter, Stefan Boresch, 2018, J. Chem. Inf. Model..

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

Ferran Sanz, Manuel Pastor, Floriane Montanari, 2015, Molecular informatics.

Self‐Organizing Maps for In Silico Screening and Data Visualization

Daniela Digles, Gerhard F Ecker, G. Ecker, 2011, Molecular informatics.

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

Barbara Zdrazil, Matthias Rarey, Jordi Mestres, 2013, Drug discovery today.

An In Silico Classification Model for Putative ABCC2 Substrates

Gerhard F Ecker, G. Ecker, M. Trauner, 2012, Molecular informatics.

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

Alexandre M J J Bonvin, Peter Chiba, Sjoerd J de Vries, 2009, The FEBS journal.

The hERG Potassium Channel and Drug Trapping: Insight from Docking Studies with Propafenone Derivatives

Steffen Hering, Gerhard F Ecker, Khac-Minh Thai, 2010, ChemMedChem.

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

Markus Müller, Peter Chiba, Thomas Stockner, 2010, Current topics in medicinal chemistry.

P-Glycoprotein Substrate Binding Domains Are Located at the Transmembrane Domain/Transmembrane Domain Interfaces: A Combined Photoaffinity Labeling-Protein Homology Modeling Approach

Stephan Kopp, Peter Chiba, Andreas Rizzi, 2005, Molecular Pharmacology.

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

Stephan Kopp, Wolfgang Holzer, Peter Chiba, 2002, Molecular pharmacology.

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

Gerhard F Ecker, Freya Klepsch, G. Ecker, 2010, Molecular informatics.

Multispecificity of Drug Transporters: Probing Inhibitor Selectivity for the Human Drug Efflux Transporters ABCB1 and ABCG2

Stephan Kopp, Peter Chiba, Gerhard F Ecker, 2007, ChemMedChem.

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

Johann Gasteiger, Stephan Kopp, Dominik Kaiser, 2007, Journal of medicinal chemistry.

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

Gerhard F Ecker, Peter Ettmayer, G. Ecker, 2010, Molecular informatics.

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

Winfried Neuhaus, Christian R Noe, Gerhard F Ecker, 2006, Journal of biotechnology.

Medicinal chemistry in the era of big data.

Lars Richter, Gerhard F Ecker, G. Ecker, 2015, Drug discovery today. Technologies.

In silico prediction models for blood-brain barrier permeation.

Christian R Noe, Gerhard F Ecker, 2004, Current medicinal chemistry.

BCRP Inhibition: from Data Collection to Ligand‐Based Modeling

Floriane Montanari, Gerhard F Ecker, G. Ecker, 2014, Molecular informatics.

ParaDockS – an open source framework for molecular docking

Thomas Stockner, Sergii Novotarskyi, Andreas Jurik, 2012 .

Annotating Human P-Glycoprotein Bioassay Data

Barbara Zdrazil, John P. Overington, Anne Hersey, 2012, Molecular informatics.

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

Sylvia E Escher, Eleni Kotsampasakou, Gerhard F Ecker, 2017, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening

Steffen Hering, Gerhard F Ecker, Daria Goldmann, 2015, Future medicinal chemistry.

Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models

Stefan Brenner, Eleni Kotsampasakou, Gerhard F Ecker, 2015, Molecular pharmaceutics.

Molecular Dissection of Dual Pseudosymmetric Solute Translocation Pathways in Human P-Glycoprotein

Zahida Parveen, Peter Chiba, Thomas Stockner, 2011, Molecular Pharmacology.

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

Chris de Graaf, Lars Richter, Iwan J P de Esch, 2012, Nature chemical biology.

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.

Olivier Lichtarge, Stephan Kopp, Peter Chiba, 2006, Current medicinal chemistry.

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

Gerhard F Ecker, Khac-Minh Thai, 2007, Current medicinal chemistry.

Inhibitors of p-glycoprotein--lead identification and optimisation.

Gerhard F Ecker, Karin Pleban, G. Ecker, 2005, Mini reviews in medicinal chemistry.

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

Michael Freissmuth, Gerhard F Ecker, H. Sitte, 2010, Molecular Pharmacology.