M. Wagener

发表

Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features.

M. Wagener, V. J. V. Geerestein, 2000 .

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

J. Gasteiger, J. Sadowski, M. Wagener, 1995 .

The Use of Self-organizing Neural Networks in Drug Design

Jens Sadowski, Markus Wagener, Soheila Anzali, 2002 .

Variation of the oxime function of bispyridinium-type allosteric modulators of M2-cholinoceptors.

J. Gasteiger, U. Holzgrabe, M. Wagener, 1995, Die Pharmazie.

The comparison of molecular surfaces by neural networks and its applications to quantitative structure activity studies

J. Gasteiger, J. Sadowski, M. Wagener, 1998 .

Comparison of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks.

J. Gasteiger, U. Holzgrabe, M. Wagener, 1996, Journal of molecular graphics.

A flexible approach to induced fit docking.

Markus Wagener, Jacob de Vlieg, Sander B Nabuurs, 2007, Journal of medicinal chemistry.

From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses

Matthias Rarey, Markus Wagener, M. Rarey, 2011, ChemMedChem.

3D Structure Descriptors for Biological Activity

J. Gasteiger, J. Sadowski, A. Teckentrup, 2000 .

Kohonen Neural Network: A Novel Approach to Search for Bioisosteric Groups

Johann Gasteiger, Michael Krug, Soheila Anzali, 2007 .

Cover Picture: From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses (ChemMedChem 9/2011)

Matthias Rarey, Markus Wagener, M. Rarey, 2011 .

10th ICCS/GCC Conference: 40 Years of Cheminformatics

Matthias Rarey, Frank Oellien, Markus Wagener, 2015, J. Chem. Inf. Model..

The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity

Johann Gasteiger, Markus Wagener, Markus Wagener, 1994 .

Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement

Tina Ritschel, David J. Wood, Jacob de Vlieg, 2012, J. Chem. Inf. Model..

Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.

M. Wagener, F. Christian, G. Bahrenberg, 2019, Journal of medicinal chemistry.

Highly selective sub-nanomolar cathepsin S inhibitors by merging fragment binders with covalent nitrile inhibitors.

M. Wagener, Katrien Pletinckx, M. Schade, 2020, Journal of medicinal chemistry.

Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features

Markus Wagener, Vincent J. van Geerestein, M. Wagener, 2000, J. Chem. Inf. Comput. Sci..

SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

Lars Ridder, Markus Wagener, M. Wagener, 2008, ChemMedChem.

Efficacy and selectivity in flexible database docking

R M Knegtel, R. Knegtel, M. Wagener, 1999, Proteins.

Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method

Johann Gasteiger, Markus Wagener, Sandra Handschuh, 1998, J. Chem. Inf. Comput. Sci..

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Markus Wagener, Pablo Campomanes, Achim Kless, 2015, PloS one.

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

Andreas Zell, Johann Gasteiger, Jens Sadowski, 1996, J. Chem. Inf. Comput. Sci..

The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids

Johann Gasteiger, Jens Sadowski, Markus Wagener, 1996, J. Comput. Aided Mol. Des..

Johann Gasteiger, Jens Sadowski, Markus Wagener, 1996 .

Evaluation of Molecular Surface Properties Using a Kohonen Neural Network

Johann Gasteiger, Jens Sadowski, Soheila Anzali, 1996 .

A Systemsatic Approach to Finding New Lead Structures Having Biological Activity

Andreas Zell, Gerhard Klebe, Johann Gasteiger, 1996, German Conference on Bioinformatics - Selected Papers.

Flexible protein‐ligand docking using the Fleksy protocol

Markus Wagener, Jacob de Vlieg, Sander B. Nabuurs, 2012, J. Comput. Chem..

Fleksy: a flexible approach to induced fit docking

Jacob de Vlieg, Markus Wagener, Sander B. Nabuurs, 2010, J. Cheminformatics.

The Quest for Bioisosteric Replacements

Markus Wagener, Jos P. M. Lommerse, M. Wagener, 2006, J. Chem. Inf. Model..

Revisiting the Rule of Five on the Basis of Pharmacokinetic Data from Rat

Lars Ridder, Markus Wagener, M. Wagener, 2011, ChemMedChem.

Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement

M. Wagener, J. D. Vlieg, T. Ritschel, 2012, J. Chem. Inf. Model..