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Matthias Rarey
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- affiliation: University of Hamburg, Germany
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2020 – today
- 2023
- [j108]Christian Meyenburg, Uschi Dolfus, Hans Briem, Matthias Rarey:
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores. J. Comput. Aided Mol. Des. 37(1): 1-16 (2023) - 2022
- [j107]Patrick Penner
, Virginie Y. Martiny
, Louis Bellmann
, Florian Flachsenberg
, Marcus Gastreich
, Isabelle Theret
, Christophe Meyer
, Matthias Rarey
:
FastGrow: on-the-fly growing and its application to DYRK1A. J. Comput. Aided Mol. Des. 36(9): 639-651 (2022) - [j106]Tobias Harren, Hans Matter
, Gerhard Hessler, Matthias Rarey
, Christoph Grebner
:
Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence. J. Chem. Inf. Model. 62(3): 447-462 (2022) - [j105]Louis Bellmann
, Patrick Penner
, Marcus Gastreich, Matthias Rarey
:
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs. J. Chem. Inf. Model. 62(3): 553-566 (2022) - [j104]Patrick Penner
, Wolfgang Guba, Robert Schmidt
, Agnes Meyder
, Martin Stahl, Matthias Rarey
:
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare. J. Chem. Inf. Model. 62(7): 1644-1653 (2022) - [j103]Matthias Rarey
, Marc C. Nicklaus
, Wendy Warr
:
Special Issue on Reaction Informatics and Chemical Space. J. Chem. Inf. Model. 62(9): 2009-2010 (2022) - [j102]Wendy A. Warr
, Marc C. Nicklaus
, Christos A. Nicolaou
, Matthias Rarey
:
Exploration of Ultralarge Compound Collections for Drug Discovery. J. Chem. Inf. Model. 62(9): 2021-2034 (2022) - [j101]Robert Schmidt
, Raphael Klein
, Matthias Rarey
:
Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces. J. Chem. Inf. Model. 62(9): 2133-2150 (2022) - [j100]Louis Bellmann
, Raphael Klein
, Matthias Rarey
:
Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces. J. Chem. Inf. Model. 62(11): 2800-2810 (2022) - [j99]Uschi Dolfus
, Hans Briem, Matthias Rarey
:
Synthesis-Aware Generation of Structural Analogues. J. Chem. Inf. Model. 62(15): 3565-3576 (2022) - [j98]Uschi Dolfus
, Hans Briem, Matthias Rarey
:
Visualizing Generic Reaction Patterns. J. Chem. Inf. Model. 62(19): 4680-4689 (2022) - [j97]Katrin Schöning-Stierand
, Konrad Diedrich
, Christiane Ehrt
, Florian Flachsenberg
, Joel Graef
, Jochen Sieg
, Patrick Penner
, Martin Poppinga
, Annett Ungethüm, Matthias Rarey
:
ProteinsPlus: a comprehensive collection of web-based molecular modeling tools. Nucleic Acids Res. 50(W1): 611-615 (2022) - 2021
- [j96]Konrad Diedrich
, Joel Graef
, Katrin Schöning-Stierand, Matthias Rarey
:
GeoMine: interactive pattern mining of protein-ligand interfaces in the Protein Data Bank. Bioinform. 37(3): 424-425 (2021) - [j95]Florian Flachsenberg
, Matthias Rarey
:
LSLOpt: An open-source implementation of the step-length controlled LSL-BFGS algorithm. J. Comput. Chem. 42(15): 1095-1100 (2021) - [j94]Robert Schmidt
, Florian Krull, Anna Lina Heinzke
, Matthias Rarey
:
Disconnected Maximum Common Substructures under Constraints. J. Chem. Inf. Model. 61(1): 167-178 (2021) - [j93]Louis Bellmann
, Patrick Penner
, Matthias Rarey
:
Topological Similarity Search in Large Combinatorial Fragment Spaces. J. Chem. Inf. Model. 61(1): 238-251 (2021) - [j92]Matthias Rarey
, Marc C. Nicklaus
, Wendy A. Warr
:
Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space. J. Chem. Inf. Model. 61(4): 1531-1532 (2021) - 2020
- [j91]Kenneth M. Merz Jr.
, Rommie E. Amaro
, Zoe Cournia
, Matthias Rarey
, Thereza A. Soares
, Alexander Tropsha
, Habibah A. Wahab
, Renxiao Wang
:
Editorial: Method and Data Sharing and Reproducibility of Scientific Results. J. Chem. Inf. Model. 60(12): 5868-5869 (2020) - [j90]Patrick Penner
, Virginie Y. Martiny, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, Matthias Rarey
:
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. J. Chem. Inf. Model. 60(12): 6269-6281 (2020) - [j89]Florian Flachsenberg
, Agnes Meyder
, Kai Sommer
, Patrick Penner
, Matthias Rarey
:
A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses. J. Chem. Inf. Model. 60(12): 6502-6522 (2020) - [j88]Katrin Schöning-Stierand, Konrad Diedrich, Rainer Fährrolfes, Florian Flachsenberg, Agnes Meyder
, Eva Nittinger
, Ruben Steinegger, Matthias Rarey
:
ProteinsPlus: interactive analysis of protein-ligand binding interfaces. Nucleic Acids Res. 48(Webserver-Issue): W48-W53 (2020)
2010 – 2019
- 2019
- [j87]Agnes Meyder
, Stefanie Kampen, Jochen Sieg
, Rainer Fährrolfes, Nils-Ole Friedrich, Florian Flachsenberg
, Matthias Rarey:
StructureProfiler: an all-in-one tool for 3D protein structure profiling. Bioinform. 35(5): 874-876 (2019) - [j86]Nils-Ole Friedrich
, Florian Flachsenberg
, Agnes Meyder
, Kai Sommer
, Johannes Kirchmair
, Matthias Rarey
:
Conformator: A Novel Method for the Generation of Conformer Ensembles. J. Chem. Inf. Model. 59(2): 731-742 (2019) - [j85]Günter Klambauer
, Sepp Hochreiter
, Matthias Rarey
:
Machine Learning in Drug Discovery. J. Chem. Inf. Model. 59(3): 945-946 (2019) - [j84]Jochen Sieg
, Florian Flachsenberg
, Matthias Rarey
:
In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening. J. Chem. Inf. Model. 59(3): 947-961 (2019) - [j83]Robert Schmidt
, Emanuel S. R. Ehmki
, Farina Ohm, Hans-Christian Ehrlich, Andriy Mashychev, Matthias Rarey
:
Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms. J. Chem. Inf. Model. 59(6): 2560-2571 (2019) - [j82]Emanuel S. R. Ehmki
, Robert Schmidt
, Farina Ohm, Matthias Rarey
:
Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis. J. Chem. Inf. Model. 59(6): 2572-2586 (2019) - [j81]Louis Bellmann
, Patrick Penner
, Matthias Rarey
:
Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration. J. Chem. Inf. Model. 59(11): 4625-4635 (2019) - 2018
- [j80]Eva Nittinger
, Florian Flachsenberg
, Stefan Bietz, Gudrun Lange, Robert Klein, Matthias Rarey
:
Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples. J. Chem. Inf. Model. 58(8): 1625-1637 (2018) - [j79]Sepp Hochreiter
, Günter Klambauer
, Matthias Rarey
:
Machine Learning in Drug Discovery. J. Chem. Inf. Model. 58(9): 1723-1724 (2018) - 2017
- [j78]Mathias M. von Behren, Matthias Rarey:
Ligand-based virtual screening under partial shape constraints. J. Comput. Aided Mol. Des. 31(4): 335-347 (2017) - [j77]Florian Flachsenberg
, Niek Andresen, Matthias Rarey
:
RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases. J. Chem. Inf. Model. 57(2): 122-126 (2017) - [j76]Therese Inhester, Stefan Bietz, Matthias Hilbig, Robert Schmidt, Matthias Rarey
:
Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces. J. Chem. Inf. Model. 57(2): 148-158 (2017) - [j75]Nils-Ole Friedrich, Agnes Meyder
, Christina de Bruyn Kops
, Kai Sommer
, Florian Flachsenberg
, Matthias Rarey
, Johannes Kirchmair
:
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. J. Chem. Inf. Model. 57(3): 529-539 (2017) - [j74]Rainer Fährrolfes, Stefan Bietz, Florian Flachsenberg
, Agnes Meyder
, Eva Nittinger
, Thomas Otto, Andrea Volkamer
, Matthias Rarey:
ProteinsPlus: a web portal for structure analysis of macromolecules. Nucleic Acids Res. 45(Webserver-Issue): W337-W343 (2017) - 2016
- [j73]Mathias M. von Behren, Stefan Bietz, Eva Nittinger
, Matthias Rarey
:
mRAISE: an alternative algorithmic approach to ligand-based virtual screening. J. Comput. Aided Mol. Des. 30(8): 583-594 (2016) - [j72]Wolfgang Guba, Agnes Meyder
, Matthias Rarey
, Jérôme Hert
:
Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules. J. Chem. Inf. Model. 56(1): 1-5 (2016) - [j71]Tobias Lang, Florian Flachsenberg
, Ulrike von Luxburg, Matthias Rarey
:
Feasibility of Active Machine Learning for Multiclass Compound Classification. J. Chem. Inf. Model. 56(1): 12-20 (2016) - [j70]Stefan Bietz, Matthias Rarey
:
SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles. J. Chem. Inf. Model. 56(1): 248-259 (2016) - [j69]Kai Sommer
, Nils-Ole Friedrich, Stefan Bietz, Matthias Hilbig, Therese Inhester, Matthias Rarey
:
UNICON: A Powerful and Easy-to-Use Compound Library Converter. J. Chem. Inf. Model. 56(6): 1105-1111 (2016) - [j68]Florian Lauck, Matthias Rarey
:
FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption. J. Chem. Inf. Model. 56(9): 1641-1653 (2016) - 2015
- [j67]Kenneth M. Merz Jr.
, Matthias Rarey
, Alexander Tropsha, Habibah A. Wahab
:
Letter from the Editors. J. Chem. Inf. Model. 55(4): 719-720 (2015) - [j66]Eva Nittinger
, Nadine Schneider, Gudrun Lange, Matthias Rarey
:
Evidence of Water Molecules - A Statistical Evaluation of Water Molecules Based on Electron Density. J. Chem. Inf. Model. 55(4): 771-783 (2015) - [j65]Markus Wagener, Frank Oellien
, Uli Fechner, Matthias Rarey
:
10th ICCS/GCC Conference: 40 Years of Cheminformatics. J. Chem. Inf. Model. 55(6): 1087 (2015) - [j64]Stefan Bietz, Karen T. Schomburg, Matthias Hilbig, Matthias Rarey
:
Discriminative Chemical Patterns: Automatic and Interactive Design. J. Chem. Inf. Model. 55(8): 1535-1546 (2015) - [j63]Stefan Bietz, Matthias Rarey
:
ASCONA: Rapid Detection and Alignment of Protein Binding Site Conformations. J. Chem. Inf. Model. 55(8): 1747-1756 (2015) - [j62]Matthias Hilbig, Matthias Rarey
:
MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing. J. Chem. Inf. Model. 55(10): 2071-2078 (2015) - 2014
- [j61]Angela M. Henzler, Sascha Urbaczek, Matthias Hilbig, Matthias Rarey
:
An integrated approach to knowledge-driven structure-based virtual screening. J. Comput. Aided Mol. Des. 28(9): 927-939 (2014) - [j60]Stefan Bietz, Sascha Urbaczek, Benjamin Schulz, Matthias Rarey
:
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes. J. Cheminformatics 6(1): 12 (2014) - [j59]Karen T. Schomburg, Matthias Rarey
:
Facing the challenges of computational target prediction. J. Cheminformatics 6(S-1): 3 (2014) - [j58]Eva Vennmann, Nadine Schneider, Gudrun Lange, Matthias Rarey
:
Elucidating protein-protein interactions using the HYDE scoring function. J. Cheminformatics 6(S-1): 36 (2014) - [j57]Katrin Stierand, Tim Harder, Lothar Wissler, Christian Lemmen, Matthias Rarey
:
Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web. J. Cheminformatics 6(S-1): 52 (2014) - [j56]Sascha Urbaczek, Adrian Kolodzik, Matthias Rarey
:
The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States. J. Chem. Inf. Model. 54(3): 756-766 (2014) - [j55]Karen Schomburg, Stefan Bietz, Hans Briem, Angela M. Henzler, Sascha Urbaczek, Matthias Rarey
:
Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening. J. Chem. Inf. Model. 54(6): 1676-1686 (2014) - [j54]Karen Schomburg, Matthias Rarey
:
Benchmark Data Sets for Structure-Based Computational Target Prediction. J. Chem. Inf. Model. 54(8): 2261-2274 (2014) - 2013
- [j53]Nadine Schneider, Gudrun Lange, Sally A. Hindle, Robert Klein, Matthias Rarey
:
A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function. J. Comput. Aided Mol. Des. 27(1): 15-29 (2013) - [j52]Matthias Wirth, Andrea Volkamer
, Vincent Zoete, Friedrich Rippmann, Olivier Michielin, Matthias Rarey
, Wolfgang H. B. Sauer
:
Protein pocket and ligand shape comparison and its application in virtual screening. J. Comput. Aided Mol. Des. 27(6): 511-524 (2013) - [j51]Christin Schärfer, Tanja Schulz-Gasch, Matthias Rarey:
TorsionAnalyzer: exploring conformational space. J. Cheminformatics 5(S-1): 3 (2013) - [j50]Matthias Rarey
, Adrian Kolodzik, Sascha Urbaczek:
Let's talk about rings. J. Cheminformatics 5(S-1): 8 (2013) - [j49]Lennart Heinzerling, Matthias Rarey:
Force-field-based minimizations of protein-ligand complexes in the blink of an eye. J. Cheminformatics 5(S-1): 14 (2013) - [j48]Matthias Hilbig, Sascha Urbaczek, Inken Groth, Stefan Heuser, Matthias Rarey:
MONA - Interactive manipulation of molecule collections. J. Cheminformatics 5: 38 (2013) - [j47]Sascha Urbaczek, Adrian Kolodzik, Inken Groth, Stefan Heuser, Matthias Rarey
:
Reading PDB: Perception of Molecules from 3D Atomic Coordinates. J. Chem. Inf. Model. 53(1): 76-87 (2013) - [j46]Mathias M. von Behren, Andrea Volkamer
, Angela M. Henzler, Karen Schomburg, Sascha Urbaczek, Matthias Rarey
:
Fast Protein Binding Site Comparison via an Index-Based Screening Technology. J. Chem. Inf. Model. 53(2): 411-422 (2013) - [j45]Hans-Christian Ehrlich, Angela M. Henzler, Matthias Rarey
:
Searching for Recursively Defined Generic Chemical Patterns in Nonenumerated Fragment Spaces. J. Chem. Inf. Model. 53(7): 1676-1688 (2013) - 2012
- [j44]Andrea Volkamer
, Daniel Kuhn, Friedrich Rippmann, Matthias Rarey
:
DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment. Bioinform. 28(15): 2074-2075 (2012) - [j43]Matthias Rarey
:
Some thoughts on the "A" in computer-aided molecular design. J. Comput. Aided Mol. Des. 26(1): 113-114 (2012) - [j42]Nadine Schneider, Sally A. Hindle, Gudrun Lange, Robert Klein, Jürgen Albrecht, Hans Briem, Kristin Beyer, Holger Claußen, Marcus Gastreich
, Christian Lemmen, Matthias Rarey
:
Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. J. Comput. Aided Mol. Des. 26(6): 701-723 (2012) - [j41]Lennart Heinzerling, Robert Klein, Matthias Rarey
:
Fast force field-based optimization of protein-ligand complexes with graphics processor. J. Comput. Chem. 33(32): 2554-2565 (2012) - [j40]Matthias Hilbig, Matthias Rarey:
Aligning chemical structure diagrams with local search. J. Cheminformatics 4(S-1): 4 (2012) - [j39]Hans-Christian Ehrlich, Matthias Rarey
:
Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2. J. Cheminformatics 4: 13 (2012) - [j38]Angela M. Henzler, Sascha Urbaczek, Benjamin Schulz, Matthias Rarey:
A flexible-hydrogen interaction model for protein-ligand docking. J. Cheminformatics 4(S-1): 14 (2012) - [j37]Christin Schärfer, Tanja Schulz-Gasch, Matthias Rarey:
Systematic search for pairwise dependencies of torsion angles. J. Cheminformatics 4(S-1): 36 (2012) - [j36]Andrea Volkamer
, Daniel Kuhn
, Thomas Grombacher, Friedrich Rippmann, Matthias Rarey
:
Combining Global and Local Measures for Structure-Based Druggability Predictions. J. Chem. Inf. Model. 52(2): 360-372 (2012) - [j35]Uta F. Lessel, Bernd Wellenzohn, J. Robert Fischer, Matthias Rarey
:
Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT. J. Chem. Inf. Model. 52(2): 373-379 (2012) - [j34]Tanja Schulz-Gasch, Christin Schärfer
, Wolfgang Guba, Matthias Rarey
:
TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations. J. Chem. Inf. Model. 52(6): 1499-1512 (2012) - [j33]Adrian Kolodzik, Sascha Urbaczek, Matthias Rarey
:
Unique Ring Families: A Chemically Meaningful Description of Molecular Ring Topologies. J. Chem. Inf. Model. 52(8): 2013-2021 (2012) - [j32]Hans-Christian Ehrlich, Andrea Volkamer
, Matthias Rarey
:
Searching for Substructures in Fragment Spaces. J. Chem. Inf. Model. 52(12): 3181-3189 (2012) - 2011
- [j31]Tobias Lippert, Tanja Schulz-Gasch, Olivier Roche, Wolfgang Guba, Matthias Rarey
:
De novo design by pharmacophore-based searches in fragment spaces. J. Comput. Aided Mol. Des. 25(10): 931-945 (2011) - [j30]Hans-Christian Ehrlich, Matthias Rarey
:
Searching substructures in fragment spaces. J. Cheminformatics 3(S-1): 11 (2011) - [j29]Karen Schomburg, Hans-Christian Ehrlich, Katrin Stierand, Matthias Rarey
:
Chemical pattern visualization in 2D - the SMARTSviewer. J. Cheminformatics 3(S-1): 12 (2011) - [j28]Stefan Bietz, Sascha Urbaczek, Matthias Rarey
:
Hydrogen placement in protein-ligand complexes under consideration of tautomerism. J. Cheminformatics 3(S-1): 13 (2011) - [j27]Katrin Stierand, Matthias Rarey
:
Consistent two-dimensional visualization of protein-ligand complex series. J. Cheminformatics 3: 21 (2011) - [j26]Nadine Schneider, Gudrun Lange, Robert Klein, Christian Lemmen, Matthias Rarey
:
HYDEing the false positives - scoring for lead optimization. J. Cheminformatics 3(S-1): 29 (2011) - [j25]J. Robert Fischer, Uta F. Lessel, Matthias Rarey
:
Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees. J. Chem. Inf. Model. 51(9): 2156-2163 (2011) - [j24]Sascha Urbaczek, Adrian Kolodzik, J. Robert Fischer, Tobias Lippert, Stefan Heuser, Inken Groth, Tanja Schulz-Gasch, Matthias Rarey
:
NAOMI: On the Almost Trivial Task of Reading Molecules from Different File formats. J. Chem. Inf. Model. 51(12): 3199-3207 (2011) - 2010
- [j23]Andrea Volkamer, Thomas Grombacher, Matthias Rarey
:
Where are the boundaries? Automated pocket detection for druggability studies. J. Cheminformatics 2(S-1): 11 (2010) - [j22]Katrin Stierand, Matthias Rarey
:
PoseView - molecular interaction patterns at a glance. J. Cheminformatics 2(S-1): 50 (2010) - [j21]J. Robert Fischer, Uta F. Lessel, Matthias Rarey
:
LoFT: Similarity-Driven Multiobjective Focused Library Design. J. Chem. Inf. Model. 50(1): 1-21 (2010) - [j20]Karen Schomburg, Hans-Christian Ehrlich, Katrin Stierand, Matthias Rarey
:
From Structure Diagrams to Visual Chemical Patterns. J. Chem. Inf. Model. 50(9): 1529-1535 (2010) - [j19]Andrea Volkamer
, Axel Griewel, Thomas Grombacher, Matthias Rarey
:
Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets. J. Chem. Inf. Model. 50(11): 2041-2052 (2010)
2000 – 2009
- 2009
- [j18]Andrea Zaliani
, Krisztina Boda, Thomas Seidel, Achim Herwig, Christof H. Schwab, Johann Gasteiger, Holger Claussen, Christian Lemmen, Jörg Degen, Juri Pärn, Matthias Rarey
:
Second-generation de novo design: a view from a medicinal chemist perspective. J. Comput. Aided Mol. Des. 23(8): 593-602 (2009) - [j17]Tobias Lippert, Matthias Rarey
:
Fast automated placement of polar hydrogen atoms in protein-ligand complexes. J. Cheminformatics 1: 13 (2009) - [j16]Jochen Schlosser, Matthias Rarey
:
Beyond the Virtual Screening Paradigm: Structure-Based Searching for New Lead Compounds. J. Chem. Inf. Model. 49(4): 800-809 (2009) - [j15]Axel Griewel, Ole Kayser, Jochen Schlosser, Matthias Rarey
:
Conformational Sampling for Large-Scale Virtual Screening: Accuracy versus Ensemble Size. J. Chem. Inf. Model. 49(10): 2303-2311 (2009) - 2007
- [j14]Ingo Schellhammer, Matthias Rarey
:
TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time. J. Comput. Aided Mol. Des. 21(5): 223-238 (2007) - [j13]Juri Pärn, Jörg Degen, Matthias Rarey
:
Exploring fragment spaces under multiple physicochemical constraints. J. Comput. Aided Mol. Des. 21(6): 327-340 (2007) - [j12]Patrick C. Maaß, Tanja Schulz-Gasch, Martin Stahl, Matthias Rarey
:
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations. J. Chem. Inf. Model. 47(2): 390-399 (2007) - [j11]J. Robert Fischer, Matthias Rarey
:
SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering. J. Chem. Inf. Model. 47(4): 1341-1353 (2007) - 2006
- [j10]Katrin Stierand, Patrick C. Maaß, Matthias Rarey
:
Molecular complexes at a glance: automated generation of two-dimensional complex diagrams. Bioinform. 22(14): 1710-1716 (2006) - [j9]Andreas Kämper
, Joannis Apostolakis, Matthias Rarey
, Christel M. Marian
, Thomas Lengauer:
Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies. J. Chem. Inf. Model. 46(2): 903-911 (2006) - 2005
- [c4]Axel Griewel, Matthias Rarey:
From greedy to branch & bound and back: Assessing optimization strategies for incremental construction molecular docking tools. German Conference on Bioinformatics 2005: 119-130 - [e1]Andrew E. Torda, Stefan Kurtz, Matthias Rarey:
Proceedings of the German Conference on Bioinformatics (GCB 2005), Hamburg, Germany, October 5-7, 2005. LNI P-71, GI 2005, ISBN 3-88579-400-4 [contents] - 2004
- [j8]Torsten Crass, Iris Antes, Rico Basekow, Peer Bork
, Christian Buning, Maik Christensen, Holger Claussen, Christian Ebeling, Peter Ernst, Valérie Gailus-Durner, Karl-Heinz Glatting, Rolf Gohla, Frank Gößling, Korbinian Grote
, Karsten R. Heidtke, Alexander Herrmann, Sean O'Keeffe, O. Kießlich, Sven Kolibal, Jan O. Korbel
, Thomas Lengauer, Ines Liebich, Mark van der Linden
, Hannes Luz, Kathrin Meissner, Christian von Mering, Heinz-Theodor Mevissen, Hans-Werner Mewes
, Holger Michael, Martin Mokrejs
, Tobias Müller, Heike Pospisil, Matthias Rarey
, Jens G. Reich, Ralf Schneider, Dietmar Schomburg
, Steffen Schulze-Kremer, Knut Schwarzer, Ingolf Sommer, Stephan Springstubbe, Sándor Suhai, Gnanasekaran Thoppae, Martin Vingron, Jens Warfsmann, Thomas Werner, Daniel Wetzler, Edgar Wingender
, Ralf Zimmer:
The Helmholtz Network for Bioinformatics: an integrative web portal for bioinformatics resources. Bioinform. 20(2): 268-270 (2004) - [j7]Patrick C. Fricker, Marcus Gastreich
, Matthias Rarey
:
Automated Drawing of Structural Molecular Formulas under Constraints. J. Chem. Inf. Model. 44(3): 1065-1078 (2004) - 2002
- [j6]Sally A. Hindle, Matthias Rarey
, Christian Buning, Thomas Lengauer:
Flexible docking under pharmacophore type constraints. J. Comput. Aided Mol. Des. 16(2): 129-149 (2002) - [c3]Matthias Rarey:
Geometric Problems and Algorithms in Computer-Aided Molecular Design. GI Jahrestagung (Ergänzungsband) 2002: 61-62 - 2001
- [b2]