Matthias Rarey

发表

From Modeling to Medicinal Chemistry: Automatic Generation of Two‐Dimensional Complex Diagrams

Katrin Stierand, Matthias Rarey, M. Rarey, 2007, ChemMedChem.

Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules

Matthias Rarey, Wolfgang Guba, Agnes Meyder, 2016, J. Chem. Inf. Model..

UNICON: A Powerful and Easy-to-Use Compound Library Converter

Matthias Rarey, Kai Sommer, Nils-Ole Friedrich, 2016, J. Chem. Inf. Model..

NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures

Matthias Rarey, Kai Sommer, Stefan Bietz, 2017, J. Chem. Inf. Model..

Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening

Matthias Rarey, Stefan Bietz, Karen Schomburg, 2014, J. Chem. Inf. Model..

Drawing the PDB: Protein-Ligand Complexes in Two Dimensions.

Katrin Stierand, Matthias Rarey, M. Rarey, 2010, ACS medicinal chemistry letters.

11th German Conference on Chemoinformatics (GCC 2015)

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

The Helmholtz Network for Bioinformatics: an integrative web portal for bioinformatics resources

Martin Vingron, Christian von Mering, Ines Liebich, 2004, Bioinform..

10th ICCS/GCC Conference: 40 Years of Cheminformatics

Matthias Rarey, Frank Oellien, Markus Wagener, 2015, Journal of Chemical Information and Modeling.

StructureProfiler: an all‐in‐one tool for 3D protein structure profiling

Matthias Rarey, Agnes Meyder, Nils-Ole Friedrich, 2018, Bioinform..

De novo design by pharmacophore-based searches in fragment spaces

Matthias Rarey, Wolfgang Guba, Tobias Lippert, 2011, J. Comput. Aided Mol. Des..

Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations

Matthias Rarey, Martin Stahl, Tanja Schulz-Gasch, 2007, J. Chem. Inf. Model..

NAOMI: On the Almost Trivial Task of Reading Molecules from Different File formats

Matthias Rarey, Sascha Urbaczek, Tobias Lippert, 2011, J. Chem. Inf. Model..

Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web

Katrin Stierand, Matthias Rarey, Christian Lemmen, 2014, Journal of Cheminformatics.

Some thoughts on the “A” in computer-aided molecular design

Matthias Rarey, 2011, Journal of Computer-Aided Molecular Design.

Novel technologies for virtual screening.

Thomas Lengauer, Matthias Rarey, Marc Zimmermann, 2004, Drug discovery today.

An integrated approach to knowledge-driven structure-based virtual screening

Matthias Rarey, Matthias Hilbig, Angela M. Henzler, 2014, Journal of Computer-Aided Molecular Design.

Ligand-based virtual screening under partial shape constraints

Matthias Rarey, Mathias M. von Behren, 2017, Journal of Computer-Aided Molecular Design.

Consistent two-dimensional visualization of protein-ligand complex series

Katrin Stierand, Matthias Rarey, M. Rarey, 2011, J. Cheminformatics.

SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering

Matthias Rarey, J. Robert Fischer, M. Rarey, 2007, J. Chem. Inf. Model..

Where are the boundaries? Automated pocket detection for druggability studies

Matthias Rarey, Andrea Volkamer, Thomas Grombacher, 2010, J. Cheminformatics.

Benchmark Data Sets for Structure-Based Computational Target Prediction

Matthias Rarey, Karen Schomburg, M. Rarey, 2014, J. Chem. Inf. Model..

Protein–ligand interaction databases: advanced tools to mine activity data and interactions on a structural level

Matthias Rarey, Therese Inhester, M. Rarey, 2014 .

In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening

Matthias Rarey, Florian Flachsenberg, Jochen Sieg, 2019, J. Chem. Inf. Model..

TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time

Matthias Rarey, Ingo Schellhammer, M. Rarey, 2007, J. Comput. Aided Mol. Des..

Searching substructures in fragment spaces

Matthias Rarey, Hans-Christian Ehrlich, 2011, J. Cheminformatics.

Protein pocket and ligand shape comparison and its application in virtual screening

Matthias Rarey, Friedrich Rippmann, Olivier Michielin, 2013, Journal of Computer-Aided Molecular Design.

HYDEing the false positives – scoring for lead optimization

Matthias Rarey, Christian Lemmen, Robert Klein, 2011, J. Cheminformatics.

Discriminative Chemical Patterns: Automatic and Interactive Design

Matthias Rarey, Stefan Bietz, Matthias Hilbig, 2015, J. Chem. Inf. Model..

Fast automated placement of polar hydrogen atoms in protein-ligand complexes

Matthias Rarey, Tobias Lippert, M. Rarey, 2009, J. Cheminformatics.

The Art of Compiling Protein Binding Site Ensembles

Matthias Rarey, Stefan Bietz, Rainer Fährrolfes, 2016, Molecular informatics.

A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function

Matthias Rarey, Robert Klein, Nadine Schneider, 2012, Journal of Computer-Aided Molecular Design.

GeoMine: interactive pattern mining of protein-ligand interfaces in the Protein Data Bank

Matthias Rarey, Konrad Diedrich, Joel Graef, 2020, Bioinform..

Structure‐Based Virtual Screening

Matthias Rarey, Adrian Kolodzik, Nadine Schneider, 2018 .

Conformational Sampling for Large-Scale Virtual Screening: Accuracy versus Ensemble Size

Matthias Rarey, Jochen Schlosser, Axel Griewel, 2009, J. Chem. Inf. Model..

ASCONA: Rapid Detection and Alignment of Protein Binding Site Conformations

Matthias Rarey, Stefan Bietz, M. Rarey, 2015, J. Chem. Inf. Model..

What is the potential of structure-based target prediction methods?

Matthias Rarey, Karen T Schomburg, M. Rarey, 2014, Future medicinal chemistry.

Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis

Matthias Rarey, Emanuel S. R. Ehmki, Robert Schmidt, 2019, J. Chem. Inf. Model..

The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space

Katrin Stierand, Matthias Rarey, Matthias Hilbig, 2012, Molecular informatics.

Machine Learning in Drug Discovery

Matthias Rarey, Sepp Hochreiter, Günter Klambauer, 2018, J. Chem. Inf. Model..

Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review

Matthias Rarey, Hans-Christian Ehrlich, M. Rarey, 2011 .

Disconnected Maximum Common Substructures under Constraints

Matthias Rarey, Robert Schmidt, Florian Krull, 2020, J. Chem. Inf. Model..

Prediction, Analysis, and Comparison of Active Sites

Matthias Rarey, Stefan Bietz, Andrea Volkamer, 2018 .

Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2

Matthias Rarey, Hans-Christian Ehrlich, M. Rarey, 2012, Journal of Cheminformatics.

Predicting enzymatic function from global binding site descriptors

Daniel Kuhn, Matthias Rarey, Friedrich Rippmann, 2013, Proteins.

A flexible-hydrogen interaction model for protein-ligand docking

Matthias Rarey, Angela M. Henzler, Sascha Urbaczek, 2012, Journal of Cheminformatics.

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

Daniel Kuhn, Matthias Rarey, Friedrich Rippmann, 2012, Bioinform..

The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States

Matthias Rarey, Sascha Urbaczek, Adrian Kolodzik, 2014, J. Chem. Inf. Model..

Time-Efficient Docking of Flexible Ligands into Active Sites of Proteins

Thomas Lengauer, Matthias Rarey, Bernd Kramer, 1995, ISMB.

From greedy to branch & bound and back: Assessing optimization strategies for incremental construction molecular docking tools

Matthias Rarey, Axel Griewel, 2005, German Conference on Bioinformatics.

Feasibility of Active Machine Learning for Multiclass Compound Classification

Ulrike von Luxburg, Matthias Rarey, Florian Flachsenberg, 2016, J. Chem. Inf. Model..

Automated Drawing of Structural Molecular Formulas under Constraints

Matthias Rarey, Marcus Gastreich, Patrick C. Fricker, 2004, J. Chem. Inf. Model..

In Pursuit of Fully Flexible Protein‐Ligand Docking: Modeling the Bilateral Mechanism of Binding

Matthias Rarey, Angela M. Henzler, Angela M Henzler, 2010, Molecular informatics.

Geometric Problems and Algorithms in Computer-Aided Molecular Design

Matthias Rarey, M. Rarey, 2002, GI Jahrestagung.

A recursive algorithm for efficient combinatorial library docking

Thomas Lengauer, Matthias Rarey, Thomas Lengauer, 2000 .

TorsionAnalyzer: exploring conformational space

Matthias Rarey, Tanja Schulz-Gasch, Christin Schärfer, 2013, Journal of Cheminformatics.

Protein Flexibility in Structure‐Based Virtual Screening: From Models to Algorithms

Matthias Rarey, Angela M. Henzler, M. Rarey, 2011 .

TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations

Matthias Rarey, Wolfgang Guba, Tanja Schulz-Gasch, 2012, J. Chem. Inf. Model..

Design and Diversity Analysis of Compound Libraries for Lead Discovery

Matthias Rarey, Hans Matter, H. Matter, 1999 .

A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses

Matthias Rarey, Agnes Meyder, Kai Sommer, 2020, J. Chem. Inf. Model..

PoseView -- molecular interaction patterns at a glance

Katrin Stierand, Matthias Rarey, M. Rarey, 2010, J. Cheminformatics.

Matthias Rarey, Louis Bellmann, Patrick Penner, 2020, J. Chem. Inf. Model..

Docking of hydrophobic ligands with interaction-based matching algorithms

Thomas Lengauer, Matthias Rarey, Bernd Kramer, 1999, German Conference on Bioinformatics.

Multiple automatic base selection: Protein–ligand docking based on incremental construction without manual intervention

Thomas Lengauer, Matthias Rarey, Bernd Kramer, 1997, J. Comput. Aided Mol. Des..

SMARTS.plus – A Toolbox for Chemical Pattern Design

Matthias Rarey, Emanuel S. R. Ehmki, Robert Schmidt, 2020, Molecular informatics.

Combining Global and Local Measures for Structure-Based Druggability Predictions

Daniel Kuhn, Matthias Rarey, Friedrich Rippmann, 2012, J. Chem. Inf. Model..

Aligning chemical structure diagrams with local search

Matthias Rarey, Matthias Hilbig, 2012, Journal of Cheminformatics.

From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library.

Matthias Rarey, Thomas Otto, Agnes Meyder, 2017, Journal of biotechnology.

Visualisierung komplexer, molekularer Zusammenhänge

Katrin Stierand, Matthias Rarey, Karen T. Schomburg, 2013, BIOspektrum.

Algorithmen für den computergestützten Wirkstoffentwurf

Matthias Rarey, Matthias Rarey, 2001, GMD research series.

Molecular complexes at a glance: automated generation of two-dimensional complex diagrams

Katrin Stierand, Matthias Rarey, Patrick C. Maaß, 2006, Bioinform..

RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases

Matthias Rarey, Florian Flachsenberg, Niek Andresen, 2017, J. Chem. Inf. Model..

Placement of medium-sized molecular fragments into active sites of proteins

Thomas Lengauer, Matthias Rarey, Stephan Wefing, 1996, J. Comput. Aided Mol. Des..

Letter from the Editors

Matthias Rarey, Alexander Tropsha, Kenneth M. Merz, 2015, J. Chem. Inf. Model..

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

Holger Claussen, Matthias Rarey, Christian Lemmen, 2012, Journal of Computer-Aided Molecular Design.

Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms

Matthias Rarey, Emanuel S. R. Ehmki, Robert Schmidt, 2019, J. Chem. Inf. Model..

Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration

Matthias Rarey, Louis Bellmann, Patrick Penner, 2019, J. Chem. Inf. Model..

Reading PDB: Perception of Molecules from 3D Atomic Coordinates

Matthias Rarey, Sascha Urbaczek, Adrian Kolodzik, 2013, J. Chem. Inf. Model..

Docking and Scoring for Structure‐based Drug Design

Matthias Rarey, Jörg Degen, Ingo Reulecke, 2008 .

Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples

Matthias Rarey, Stefan Bietz, Eva Nittinger, 2018, J. Chem. Inf. Model..

Machine learning in drug discovery

Matthias Rarey, Sepp Hochreiter, Guenter Klambauer, 2018, Nature Biotechnology.

Interactive design of generic chemical patterns.

Matthias Rarey, Karen T Schomburg, Lars Wetzer, 2013, Drug discovery today.

MONA – Interactive manipulation of molecule collections

Matthias Rarey, Matthias Hilbig, Sascha Urbaczek, 2013, Journal of Cheminformatics.

Conformator: A Novel Method for the Generation of Conformer Ensembles

Matthias Rarey, Agnes Meyder, Kai Sommer, 2019, J. Chem. Inf. Model..

A community proposal to integrate structural bioinformatics activities in ELIXIR (3D-Bioinfo Community)

Arne Elofsson, Matthias Rarey, Anastassis Perrakis, 2020, F1000Research.

Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies

Thomas Lengauer, Matthias Rarey, Joannis Apostolakis, 2006, J. Chem. Inf. Model..

Beyond the Virtual Screening Paradigm: Structure-Based Searching for New Lead Compounds

Matthias Rarey, Jochen Schlosser, 2009, J. Chem. Inf. Model..

Flexible docking under pharmacophore type constraints

Thomas Lengauer, Matthias Rarey, Christian Buning, 2002, J. Comput. Aided Mol. Des..

MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing

Matthias Rarey, Matthias Hilbig, M. Rarey, 2015, J. Chem. Inf. Model..

Matthias Rarey, Uta F. Lessel, J. Robert Fischer, 2010, J. Chem. Inf. Model..

MONA - Interactive manipulation of molecule

Matthias Rarey, Sascha Urbaczek, 2013 .

Addressing the Virtual Screening Challenge: The Flex* Approach

Matthias Rarey, Christian Lemmen, Hans Briem, 2005 .

Facing the challenges of computational target prediction

Matthias Rarey, Karen Schomburg, 2014, Journal of Cheminformatics.

Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT

Matthias Rarey, Uta F. Lessel, Bernd Wellenzohn, 2012, J. Chem. Inf. Model..

Exploring fragment spaces under multiple physicochemical constraints

Matthias Rarey, Juri Pärn, Jörg Degen, 2007, J. Comput. Aided Mol. Des..

Feature trees: A new molecular similarity measure based on tree matching

Matthias Rarey, J. Scott Dixon, J. S. Dixon, 1998, J. Comput. Aided Mol. Des..

Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces

Matthias Rarey, Robert Schmidt, Stefan Bietz, 2017, J. Chem. Inf. Model..

From Structure Diagrams to Visual Chemical Patterns

Katrin Stierand, Matthias Rarey, Karen Schomburg, 2010, J. Chem. Inf. Model..

Second-generation de novo design: a view from a medicinal chemist perspective

Holger Claussen, Johann Gasteiger, Matthias Rarey, 2009, J. Comput. Aided Mol. Des..

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

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

Searching for Recursively Defined Generic Chemical Patterns in Nonenumerated Fragment Spaces

Matthias Rarey, Angela M. Henzler, Hans-Christian Ehrlich, 2013, J. Chem. Inf. Model..

Scientific Requirements for the Next-Generation Semantic Web-Based Chemogenomics and Systems Chemical Biology Molecular Information System OPS

Barbara Zdrazil, Antony J. Williams, Matthias Rarey, 2013 .

Proceedings of the German Conference on Bioinformatics (GCB 2005), Hamburg, Germany, October 5-7, 2005

Matthias Rarey, Andrew E. Torda, Stefan Kurtz, 2005, German Conference on Bioinformatics.

Unique Ring Families: A Chemically Meaningful Description of Molecular Ring Topologies

Matthias Rarey, Sascha Urbaczek, Adrian Kolodzik, 2012, J. Chem. Inf. Model..

Evidence of Water Molecules - A Statistical Evaluation of Water Molecules Based on Electron Density

Matthias Rarey, Eva Nittinger, Nadine Schneider, 2015, J. Chem. Inf. Model..

ProteinsPlus: a web portal for structure analysis of macromolecules

Matthias Rarey, Agnes Meyder, Stefan Bietz, 2017, Nucleic Acids Res..

High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators

Matthias Rarey, Agnes Meyder, Kai Sommer, 2017, J. Chem. Inf. Model..

Screening of Drug Databases

Gerhard Klebe, Matthias Rarey, Martin Stahl, 2004 .

Flat and Easy: 2D Depiction of Protein‐Ligand Complexes

Katrin Stierand, Matthias Rarey, M. Rarey, 2011, Molecular informatics.

Fast Protein Binding Site Comparison via an Index-Based Screening Technology

Matthias Rarey, Karen Schomburg, Angela M. Henzler, 2013, J. Chem. Inf. Model..

Computer Processing of Chemical Structure Information

Matthias Rarey, Thomas Engel, Oliver Sacher, 2018, Chemoinformatics.

Fast force field‐based optimization of protein–ligand complexes with graphics processor

Matthias Rarey, Robert Klein, Lennart Heinzerling, 2012, J. Comput. Chem..

On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces

Matthias Rarey, Christof Wegscheid-Gerlach, Jörg Degen, 2008, ChemMedChem.

Shape-Based Descriptors for Efficient Structure-Based Fragment Growing

Matthias Rarey, Marcus Gastreich, Pierre Ducrot, 2020, J. Chem. Inf. Model..

Chemical pattern visualization in 2D – the SMARTSviewer

Katrin Stierand, Matthias Rarey, Karen Schomburg, 2011, J. Cheminformatics.

Searching for Substructures in Fragment Spaces

Matthias Rarey, Andrea Volkamer, Hans-Christian Ehrlich, 2012, J. Chem. Inf. Model..

FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption

Matthias Rarey, Florian Lauck, M. Rarey, 2016, J. Chem. Inf. Model..

Algorithmic Engines in Virtual Screening

Matthias Rarey, Christian Lemmen, Hans Matter, 2005 .

Matthias Rarey, Martin Stahl, M. Rarey, 2001, J. Comput. Aided Mol. Des..

Elucidating protein-protein interactions using the HYDE scoring function

Matthias Rarey, Nadine Schneider, Gudrun Lange, 2014, Journal of Cheminformatics.

Exploiting structural information for drug-target assessment.

Matthias Rarey, Andrea Volkamer, M. Rarey, 2014, Future medicinal chemistry.

Force-field-based minimizations of protein-ligand complexes in the blink of an eye

Matthias Rarey, Lennart Heinzerling, 2013, Journal of Cheminformatics.

mRAISE: an alternative algorithmic approach to ligand-based virtual screening

Matthias Rarey, Stefan Bietz, Eva Nittinger, 2016, Journal of Computer-Aided Molecular Design.

Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets

Matthias Rarey, Andrea Volkamer, Thomas Grombacher, 2010, J. Chem. Inf. Model..

Systematic search for pairwise dependencies of torsion angles

Matthias Rarey, Tanja Schulz-Gasch, Christin Schärfer, 2012, Journal of Cheminformatics.

Let's talk about rings

Matthias Rarey, Sascha Urbaczek, Adrian Kolodzik, 2013, Journal of Cheminformatics.

Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes

Matthias Rarey, Stefan Bietz, Sascha Urbaczek, 2014, Journal of Cheminformatics.

FlexNovo: Structure‐Based Searching in Large Fragment Spaces

Matthias Rarey, Jörg Degen, M. Rarey, 2006, ChemMedChem.

Hydrogen placement in protein-ligand complexes under consideration of tautomerism

Matthias Rarey, Stefan Bietz, Sascha Urbaczek, 2011, J. Cheminformatics.

Matthias Rarey, Uta F. Lessel, J. Robert Fischer, 2011, J. Chem. Inf. Model..

Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space

Matthias Rarey, Marc C. Nicklaus, Wendy Warr, 2021, J. Chem. Inf. Model..

Benchmarking Commercial Conformer Ensemble Generators

Matthias Rarey, Kai Sommer, Nils-Ole Friedrich, 2017, J. Chem. Inf. Model..

Torsion angle preferences in druglike chemical space: a comprehensive guide.

Matthias Rarey, Wolfgang Guba, Martin Stahl, 2013, Journal of medicinal chemistry.

Towards an Integrated Description of Hydrogen Bonding and Dehydration: Decreasing False Positives in Virtual Screening with the HYDE Scoring Function

Matthias Rarey, Ingo Reulecke, M. Rarey, 2008, ChemMedChem.

Multiple-ligand-based virtual screening: methods and applications of the MTree approach.

Thomas Lengauer, Matthias Rarey, Marc Zimmermann, 2005, Journal of medicinal chemistry.

Feature Trees: Theory and Applications from Large‐scale Virtual Screening to Data Analysis

Matthias Rarey, Marc Zimmermann, Patrick C. Maaß, 2006 .

Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation

Matthias Rarey, Kai Sommer, Hans Briem, 2017, ChemMedChem.

CONFECT: Conformations from an Expert Collection of Torsion Patterns

Matthias Rarey, Jérôme Hert, Therese Inhester, 2013, ChemMedChem.

Inside Cover: CONFECT: Conformations from an Expert Collection of Torsion Patterns (ChemMedChem 10/2013)

Matthias Rarey, Jérôme Hert, Therese Inhester, 2013 .

Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures

Matthias Rarey, Agnes Meyder, Eva Nittinger, 2017, J. Chem. Inf. Model..

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

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

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

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

SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering.

Matthias Rarey, M. Rarey, J. Fischer, 2007 .

Small Molecule Docking and Scoring

Matthias Rarey, Ingo Muegge, M. Rarey, 2001 .

Computational biotechnology: prediction of competitive substrate inhibition of enzymes by buffer compounds with protein-ligand docking.

Matthias Rarey, An-Ping Zeng, Karen T Schomburg, 2012, Journal of biotechnology.

Modeling of metal interaction geometries for protein–ligand docking

Matthias Rarey, Andreas Kämper, Ingo Reulecke, 2007, Proteins.