Gerhard Wolber

发表

Ligand-side tautomer enumeration and scoring for structure-based drug-design

Thomas Seidel, Gerhard Wolber, 2010, J. Cheminformatics.

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Combining pharmacophore- and MD-based modelling for phase II metabolism prediction

Gerhard Wolber, Christin Rakers, 2014, Journal of Cheminformatics.

Next generation 3D pharmacophore modeling

David Schaller, Gerhard Wolber, Marcel Bermudez, 2020, WIREs Computational Molecular Science.

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2007, J. Comput. Aided Mol. Des..

Computational Approaches for the Discovery of Natural Lead Structures

Judith M. Rollinger, Gerhard Wolber, J. Rollinger, 2011 .

Discovery of novel α-amylase inhibitors using structure-based drug design

Gerhard Wolber, Jamil Al-Asri, G. Wolber, 2014, Journal of Cheminformatics.

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

Simona Distinto, Thierry Langer, Gerhard Wolber, 2008, J. Comput. Aided Mol. Des..

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2005, J. Chem. Inf. Model..

Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring

Gerhard Wolber, 2008, Chemistry Central Journal.

Critical Comparison of Virtual Screening Methods against the MUV Data Set

Pekka Tiikkainen, Simona Distinto, Antti Poso, 2009, J. Chem. Inf. Model..

Chapter 3:Pharmacophore-based Virtual Screening in Drug Discovery

Gerhard Wolber, Johannes Kirchmair, Christian Laggner, 2008 .

Efficient overlay of small organic molecules using 3D pharmacophores

Thierry Langer, Gerhard Wolber, Alois A. Dornhofer, 2007, J. Comput. Aided Mol. Des..

Identification of Novel Liver X Receptor Activators by Structure-Based Modeling

Klaus R. Liedl, Daniela Schuster, Gerhard Wolber, 2012, J. Chem. Inf. Model..

Dualsteric modulators of the M2 muscarinic acetylcholine receptor

Gerhard Wolber, Marcel Bermudez, M. Bermudez, 2014, Journal of Cheminformatics.

COMP389-Successful application of a combined 3D pharmacophore, 3D shape, and electrostatic similarity virtual screening workflow to discover novel PPAR agonists

Simona Distinto, Daniela Schuster, Gerhard Wolber, 2008 .

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2007, J. Chem. Inf. Model..

Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase

Gerhard Wolber, Andrej Perdih, Tomaz Solmajer, 2014, J. Chem. Inf. Model..

Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening

Gerhard Wolber, Manuela S. Murgueitio, Sandra Santos-Sierra, 2012, Journal of Cheminformatics.

Computational tools for in silico fragment-based drug design.

Gerhard Wolber, Jeremie Mortier, Christin Rakers, 2012, Current topics in medicinal chemistry.

Strategies for 3D pharmacophore-based virtual screening.

Thomas Seidel, Gerhard Wolber, Fabian Bendix, 2010, Drug discovery today. Technologies.

Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase

Gerhard Wolber, Andrej Perdih, Tomaz Solmajer, 2013, Journal of Computer-Aided Molecular Design.

Virtual Screening and Target Fishing for Natural Products Using 3D Pharmacophores

Judith M. Rollinger, Gerhard Wolber, J. Rollinger, 2013 .

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2009, J. Chem. Inf. Model..

PyRod: Tracing Water Molecules in Molecular Dynamics Simulations

Gerhard Wolber, Szymon Pach, David Schaller, 2019, J. Chem. Inf. Model..

Identification of bioactive natural products by pharmacophore-based virtual screening.

Daniela Schuster, Gerhard Wolber, D. Schuster, 2010, Current pharmaceutical design.

Pharmacophore Perception and Applications

Thomas Seidel, Gerhard Wolber, Manuela S. Murgueitio, 2018 .

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2006, J. Chem. Inf. Model..

PyRod Enables Rational Homology Model‐based Virtual Screening Against MCHR1

Gerhard Wolber, David Schaller, David Schaller, 2020, Molecular informatics.

COMP 266-The performance of 3-D shape-based virtual screening is not necessarily related to the quality of the query conformation

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2008 .

Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics

Markus Miettinen, Gerhard Wolber, Carsten Baldauf, 2015, J. Chem. Inf. Model..

Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors

Gerhard Wolber, Salwa M. Soliman, Gerhard Wolber, 2014, Journal of Cheminformatics.

Optimized shape-focused virtual screening for enhanced enrichment rates

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2009 .

Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC–MurF): experimental and computational characterization

Simona Golic Grdadolnik, Gerhard Wolber, Andrej Perdih, 2015, Journal of Computer-Aided Molecular Design.

Strukturbasierte Pharmakophore aus Protein-gebundenen Liganden

Gerhard Wolber, 2003, Ausgezeichnete Informatikdissertationen.

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space

Klaus R. Liedl, Gerhard Wolber, Johannes Kirchmair, 2010, J. Chem. Inf. Model..

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening

Simona Distinto, Thierry Langer, Daniela Schuster, 2008, J. Chem. Inf. Model..

Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors.

Gerhard Wolber, Adrià Cereto-Massagué, Cristina Valls, 2019, Future medicinal chemistry.

Assessment of Flexible Shape Complementarity: New Opportunities to Explain and Induce Selectivity in Ligands of Protein Tyrosine Phosphatase 1B

Gerhard Wolber, Alexandra Naß, David Schaller, 2019, Molecular informatics.

3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance?

Thomas Seidel, Gerhard Wolber, Fabian Bendix, 2010, J. Cheminformatics.

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

Thierry Langer, Gerhard Wolber, T. Langer, 2005, J. Chem. Inf. Model..

Pharmacophore Identification and Pseudo-Receptor Modeling

Wolfgang Sippl, Gerhard Wolber, W. Sippl, 2015 .

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes.

Gerhard Wolber, Christin Rakers, Sereina Riniker, 2015, Drug discovery today.

Balancing selectivity vs stability using molecular dynamics and umbrella sampling

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, Journal of Cheminformatics.

Molecule-pharmacophore superpositioning and pattern matching in computational drug design.

Thierry Langer, Thomas Seidel, Gerhard Wolber, 2008, Drug discovery today.

Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis.

Gerhard Wolber, Bahareh Honarparvar, Bilal Nizami, 2016, Molecular bioSystems.

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2009, Journal of medicinal chemistry.

Pharmacophore-based discovery of FXR-agonists. Part II: Identification of bioactive triterpenes from Ganoderma lucidum

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2011, Bioorganic & medicinal chemistry.

Comparative Analysis of Protein‐Bound Ligand Conformations with Respect to Catalyst′s Conformational Space Subsampling Algorithms.

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2005 .

An unusual interstrand H-bond stabilizes the heteroassembly of helical αβγ-chimeras with natural peptides.

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, ACS chemical biology.

Pharmacophore-based discovery of a novel cytosolic phospholipase A2α inhibitor

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2012, Bioorganic & medicinal chemistry letters.

β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils.

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, ACS Medicinal Chemistry Letters.

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore‐Based and Shape‐Based Approaches.

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2008 .

Development of anti-viral agents using molecular modeling and virtual screening techniques.

Daniela Schuster, Gerhard Wolber, Johannes Kirchmair, 2011, Infectious disorders drug targets.

In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens

Thierry Langer, Daniela Schuster, Judith M Rollinger, 2008, Planta medica.

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations.

Thierry Langer, Gerhard Wolber, Christian Laggner, 2006 .

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2

Daniela Schuster, Gerhard Wolber, Alex Odermatt, 2011, The Journal of Steroid Biochemistry and Molecular Biology.

Prospective Virtual Screening in a Sparse Data Scenario: Design of Small‐Molecule TLR2 Antagonists

Gerhard Wolber, P. Henneke, Manuela S Murgueitio, 2014, ChemMedChem.

Structural Characteristics of the Allosteric Binding Site Represent a Key to Subtype Selective Modulators of Muscarinic Acetylcholine Receptors

Gerhard Wolber, Christin Rakers, Marcel Bermudez, 2015, Molecular informatics.

In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations*

Gerhard Wolber, Christin Rakers, Burkhard Kleuser, 2015, The Journal of Biological Chemistry.

Dualsteric muscarinic antagonists--orthosteric binding pose controls allosteric subtype selectivity.

Gerhard Wolber, Evi Kostenis, Marcel Bermudez, 2014, Journal of medicinal chemistry.

Isolation of a Novel Thioflavin S–Derived Compound That Inhibits BAG-1–Mediated Protein Interactions and Targets BRAF Inhibitor–Resistant Cell Lines

Gerhard Wolber, Hermann Stuppner, Stefan Schwaiger, 2013, Molecular Cancer Therapeutics.

Legacy data sharing to improve drug safety assessment: the eTOX project

Anne Hersey, Søren Brunak, Anthony J. Brookes, 2017, Nature Reviews Drug Discovery.

Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B.

Stefano Alcaro, Gerhard Wolber, Johannes Kirchmair, 2012, European journal of medicinal chemistry.

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.

Stefano Alcaro, Francesca Esposito, Gerhard Wolber, 2012, European journal of medicinal chemistry.

The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2010, Biochemical pharmacology.

Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities

Gerhard Wolber, Dominique Sydow, Jérémie Mortier, 2017, Scientific Reports.

Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation

Klaus R. Liedl, Gerhard Wolber, Laura Guasch, 2012, PloS one.

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2011, Bioorganic & medicinal chemistry.

Structure versus function-The impact of computational methods on the discovery of specific GPCR-ligands.

Gerhard Wolber, Marcel Bermudez, M. Bermudez, 2015, Bioorganic & medicinal chemistry.

Computer-Aided Discovery, Validation, and Mechanistic Characterization of Novel Neolignan Activators of Peroxisome Proliferator-Activated Receptor γ

Daniela Schuster, Judith M Rollinger, Gerhard Wolber, 2010, Molecular Pharmacology.

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

Daniela Schuster, Judith M Rollinger, Gerhard Wolber, 2010, Molecular informatics.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2011, Phytomedicine : international journal of phytotherapy and phytopharmacology.