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List of works by Gerhard Wolber

11beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches

scientific article

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

scientific article (publication date: April 2016)

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

scientific article published on 4 May 2010

3D-QSAR, design, synthesis and characterization of trisubstituted harmine derivatives with in vitro antiproliferative properties

scientific article

A Combined Bayesian and Similarity-Based Approach for Predicting <i>E. coli</i> Biofilm Inhibition by Phenolic Natural Compounds

scientific article published in 2022

A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding

scientific article published on 30 April 2018

A ligand-based 3D pharmacophore model for the μ opioid receptor: application to the morphinan class of opioids

scientific article published on 16 November 2010

ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: An Extensive Molecular Dynamics Study

scientific article published on 15 May 2020

Acute myeloid leukaemia-derived Langerhans-like cells enhance Th1 polarization upon TLR2 engagement

scientific article published on 18 January 2016

An investigation on 4-thiazolidinone derivatives as dual inhibitors of aldose reductase and protein tyrosine phosphatase 1B, in the search for potential agents for the treatment of type 2 diabetes mellitus and its complications

scientific article published on 15 October 2018

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

scientific article

Androgen- and estrogen-receptor mediated activities of 4-hydroxytestosterone, 4-hydroxyandrostenedione and their human metabolites in yeast based assays

scientific article published on 24 April 2018

Anthocyanin composition, antioxidant efficiency, and α-amylase inhibitor activity of different Hungarian sour cherry varieties (Prunus cerasus L.).

scientific article published on 29 July 2015

Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.

scientific article

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

scientific article

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

scientific article published on 19 October 2017

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

scientific article published on 06 February 2019

Balancing Inflammation: Computational Design of Small-Molecule Toll-like Receptor Modulators

scientific article published on 15 November 2016

Balancing selectivity vs stability using molecular dynamics and umbrella sampling

scientific article published on 11 March 2014

Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF).

scientific article published on 2 June 2014

Benzimidazol-2-ylidene gold(I) complexes are thioredoxin reductase inhibitors with multiple antitumor properties

scientific article published on 17 November 2010

Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT<sub>2B</sub> Receptors

scientific article published on 20 December 2020

Binding characteristics of [3H]-JSM10292: a new cell membrane-permeant non-peptide bradykinin B2 receptor antagonist

scientific article published in October 2012

Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity

scientific article published on 23 May 2018

Butyltin(IV) benzoates: inhibition of thioredoxin reductase, tumor cell growth inhibition, and interactions with proteins

scientific article published on 23 December 2012

Chapter 3. Pharmacophore-based Virtual Screening in Drug Discovery

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

scientific article

Characterization of new PPARgamma agonists: benzimidazole derivatives-importance of positions 5 and 6, and computational studies on the binding mode

scientific article published on 3 July 2010

Chemoenzymatic Synthesis of Nonasulfated Tetrahyaluronan with a Paramagnetic Tag for Studying Its Complex with Interleukin-10.

scientific article published on 25 February 2016

Coiled-coils in phage display screening: insight into exceptional selectivity provided by molecular dynamics.

scientific article published on 12 February 2015

Combined chemical and biotechnological production of 20βOH-NorDHCMT, a long-term metabolite of Oral-Turinabol (DHCMT).

scientific article published on 26 February 2018

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

scientific article

Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms

scientific article published in March 2005

Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations

scientific article published in July 2006

Comparison of the three SARMs RAD-140, GLPG0492 and GSK-2881078 in two different in vitro bioassays, and in an in silico androgen receptor binding assay

scientific article published on 27 February 2019

Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?

article

Computational tools for in silico fragment-based drug design.

scientific article

Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor gamma

scientific article

Critical comparison of virtual screening methods against the MUV data set.

scientific article

Current κ opioid receptor ligands and discovery of a new molecular scaffold as a κ opioid receptor antagonist using pharmacophore-based virtual screening

scientific article published on January 2013

Design, synthesis and molecular docking study of novel quinoxalin-2(1H)-ones as anti-tumor active agents with inhibition of tyrosine kinase receptor and studying their cyclooxygenase-2 activity

scientific article

Design, synthesis and structure-activity relationship of novel quinoxaline derivatives as cancer chemopreventive agent by inhibition of tyrosine kinase receptor.

scientific article published on 13 August 2013

Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans

scientific article

Development of 2,3,5-triaryl-1H-pyrroles as estrogen receptor α selective ligands

scientific article published on 29 August 2011

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

scientific article published on February 2011

Discovery of 4-[(5-arylidene-4-oxothiazolidin-3-yl)methyl]benzoic acid derivatives active as novel potent allosteric inhibitors of protein tyrosine phosphatase 1B: In silico studies and in vitro evaluation as insulinomimetic and anti-inflammatory ag

scientific article published in November 2016

Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP).

scientific article published on 5 July 2014

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

scientific article

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

scientific article

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

scientific article published in January 2009

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

scientific article published on 27 September 2008

Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening.

scientific article

Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach

scientific article

Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening

scientific article published on 19 July 2008

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

scientific article published on 11 March 2014

Dualsteric modulators of the M2 muscarinic acetylcholine receptor.

scientific article published on 11 March 2014

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

scientific article published on 4 August 2014

Ecdysteroids: A novel class of anabolic agents?

scientific article

Efficient overlay of small organic molecules using 3D pharmacophores

scientific article

Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast

scientific article published on 23 September 2017

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

scientific article published on January 2008

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

scientific article published on 15 January 2008

Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches

scientific article published on 11 October 2007

Fluorination of Photoswitchable Muscarinic Agonists Tunes Receptor Pharmacology and Photochromic Properties

scientific article published on 19 March 2019

From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors

scientific article published on 8 September 2015

Functional Expression of All Human Sulfotransferases in Fission Yeast, Assay Development, and Structural Models for Isoforms SULT4A1 and SULT6B1

scientific article published on 06 November 2020

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

scientific article published on 8 April 2015

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

scientific article published on 29 September 2006

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

scientific article published on 01 March 2009

HuskinDB, a database for skin permeation of xenobiotics

scientific article published on 01 December 2020

Identification and characterization of a novel chemotype for human TLR8 inhibitors

scientific article published on 29 June 2019

Identification of 2-thioxoimidazolidin-4-one derivatives as novel noncovalent proteasome and immunoproteasome inhibitors

scientific article published on 26 December 2017

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

scientific article

Identification of PPARgamma partial agonists of natural origin (I): development of a virtual screening procedure and in vitro validation

scientific article

Identification of PPARγ Agonists from Natural Sources Using Different In Silico Approaches

scientific article published on 24 September 2014

Identification of bioactive natural products by pharmacophore-based virtual screening

scientific article

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

scientific article published on 12 February 2011

Identification of novel ligands interacting with kappa opioid receptors

scientific article published on 5 September 2011

Identification of novel liver X receptor activators by structure-based modeling

scientific article

Impact of fluorination on proteolytic stability of peptides: a case study with α-chymotrypsin and pepsin

scientific article published on 6 September 2014

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

scientific article

In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3.

scientific article published on 25 October 2010

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens ⬇️

scientific article published on 18 December 2008

In silico virtual screening approaches for anti-viral drug discovery

scientific article

Influence of chlorine or fluorine substitution on the estrogenic properties of 1-alkyl-2,3,5-tris(4-hydroxyphenyl)-1H-pyrroles

scientific article published on 17 October 2012

Inhibitor design strategy based on an enzyme structural flexibility: a case of bacterial MurD ligase

scientific article published on 28 April 2014

Inhibitory potency of flavonoid derivatives on influenza virus neuraminidase.

scientific article published on 18 July 2014

Interruption of the ionic lock in the bradykinin B2 receptor results in constitutive internalization and turns several antagonists into strong agonists

scientific article

Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments

scientific article published on 28 September 2016

Isolation of a novel thioflavin S-derived compound that inhibits BAG-1-mediated protein interactions and targets BRAF inhibitor-resistant cell lines

scientific article published on 18 September 2013

Isomeric C12-alkamides from the roots of Echinacea purpurea improve basal and insulin-dependent glucose uptake in 3T3-L1 adipocytes

scientific article published on 5 November 2014

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

scientific article published on 13 October 2017

Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-coupled Receptor

scientific article published on 13 June 2016

Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M2 Muscarinic Receptor.

scientific article published on 06 June 2017

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

scientific article published on 25 June 2019

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

scientific article

Mechanistic Characterization of the Pharmacological Profile of HS-731, a Peripherally Acting Opioid Analgesic, at the µ-, δ-, κ-Opioid and Nociceptin Receptors

scientific article published on 28 January 2022

Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt1]DALDA, and KGOP01, Binding to the mu Opioid Receptor

scientific article published on 29 April 2020

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

scientific article

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

scientific article

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

scientific article

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

scientific article

NSC23766, a widely used inhibitor of Rac1 activation, additionally acts as a competitive antagonist at muscarinic acetylcholine receptors

scientific article published on 25 July 2013

New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells

scientific article

New telmisartan-derived PPARγ agonists: Impact of the 3D-binding mode on the pharmacological profile

scientific article published on 15 August 2016

Next generation 3D pharmacophore modeling

scientific article published on 26 February 2020

Novel pharmacological chaperones that correct phenylketonuria in mice.

scientific article

One concept, three implementations of 3D pharmacophore-based virtual screening: distinct coverage of chemical search space

scientific article published in July 2010

Optimization of the N-lost drugs melphalan and bendamustine: synthesis and cytotoxicity of a new set of dendrimer-drug conjugates as tumor therapeutic agents

scientific article published on October 2010

Pharmacophore Identification and Pseudo-Receptor Modeling

Pharmacophore definition and 3D searches

scientific article published in December 2004

Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)

scientific article

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

scientific article

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

scientific article published on 29 September 2011

Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)α inhibitor

scientific article published on 30 November 2011

Phenylthiomethyl Ketone-Based Fragments Show Selective and Irreversible Inhibition of Enteroviral 3C Proteases

scientific article published on 12 January 2018

Polyacetylenes from carrots (Daucus carota) improve glucose uptake in vitro in adipocytes and myotubes

scientific article published on July 2015

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

scientific article

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

scientific article

Prospective virtual screening in a sparse data scenario: design of small-molecule TLR2 antagonists.

scientific article

PyRod: Tracing Water Molecules in Molecular Dynamics Simulations

scientific article published on 30 May 2019

Selective inhibition of 11beta-hydroxysteroid dehydrogenase 1 by 18alpha-glycyrrhetinic acid but not 18beta-glycyrrhetinic acid

scientific article (publication date: February 2009)

Selective inhibitors of the protein tyrosine phosphatase SHP2 block cellular motility and growth of cancer cells in vitro and in vivo

scientific article

Strategies for the discovery of biased GPCR ligands

scientific article published on 01 March 2019

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

scientific article published in July 2015

Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies

scientific article

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

scientific article published on 14 March 2015

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

scientific article

Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells

scientific article

Synthesis, biological evaluation, and docking studies of new 2-furylbenzimidazoles as anti-angiogenic agents: part II.

scientific article published on 5 February 2014

Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands.

scientific article

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

scientific article

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

scientific article

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

scientific article

The µ opioid receptor and ligands acting at the µ opioid receptor, as therapeutics and potential therapeutics

scientific article published on January 2013

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

scientific article published on 11 March 2014

Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?

α-Amylase Modulation: Discovery of Inhibitors Using a Multi-Pharmacophore Approach for Virtual Screening

scientific article

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

scientific article published on 28 October 2014

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