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ORCIDMatthias Rarey
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- affiliation: University of Hamburg, Germany
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2020 – today
- 2024
[j121]Sophia M. N. Hönig
, Florian Flachsenberg, Christiane Ehrt, Alexander Neumann, Robert Schmidt, Christian Lemmen, Matthias Rarey:
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces. J. Comput. Aided Mol. Des. 38(1): 13 (2024)- [j120]Konrad Diedrich, Christiane Ehrt, Joel Graef, Martin Poppinga, Norbert Ritter, Matthias Rarey:
User-centric design of a 3D search interface for protein-ligand complexes. J. Comput. Aided Mol. Des. 38(1): 23 (2024) - [j119]Florian Flachsenberg, Christiane Ehrt, Torben Gutermuth, Matthias Rarey:
Redocking the PDB. J. Chem. Inf. Model. 64(1): 219-237 (2024) - [j118]Justin Lübbers, Uta F. Lessel, Matthias Rarey:
Enhanced Calculation of Property Distributions in Chemical Fragment Spaces. J. Chem. Inf. Model. 64(6): 2008-2020 (2024) - [j117]Joel Graef, Christiane Ehrt, Thorben Reim, Matthias Rarey:
Database-Driven Identification of Structurally Similar Protein-Protein Interfaces. J. Chem. Inf. Model. 64(8): 3332-3349 (2024) - 2023
- [j116]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) - [j115]Konrad Diedrich, Bennet Krause, Ole Berg, Matthias Rarey:
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams. J. Comput. Aided Mol. Des. 37(10): 491-503 (2023) - [j114]Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona M. I. Hunter, Johannes Kirchmair, Karina Martínez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil:
School of cheminformatics in Latin America. J. Cheminformatics 15(1): 82 (2023) - [j113]Torben Gutermuth, Jochen Sieg, Tim Stohn, Matthias Rarey:
Modeling with Alternate Locations in X-ray Protein Structures. J. Chem. Inf. Model. 63(8): 2573-2585 (2023) - [j112]Joel Graef, Christiane Ehrt, Matthias Rarey:
Binding Site Detection Remastered: Enabling Fast, Robust, and Reliable Binding Site Detection and Descriptor Calculation with DoGSite3. J. Chem. Inf. Model. 63(10): 3128-3137 (2023) - [j111]Uschi Dolfus, Hans Briem, Torben Gutermuth, Matthias Rarey:
Full Modification Control over Retrosynthetic Routes for Guided Optimization of Lead Structures. J. Chem. Inf. Model. 63(21): 6587-6597 (2023) - [c5]Martin Poppinga, Joel Graef, Konrad Diedrich, Matthias Rarey, Norbert Ritter:
Database and Workflow Optimizations for Spatial-Geometric Queries in GeoMine. LWDA 2023: 86-97 - 2022
- [j110]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) - [j109]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) - [j108]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) - [j107]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) - [j106]Matthias Rarey, Marc C. Nicklaus, Wendy Warr:
Special Issue on Reaction Informatics and Chemical Space. J. Chem. Inf. Model. 62(9): 2009-2010 (2022) - [j105]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) - [j104]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) - [j103]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) - [j102]Uschi Dolfus, Hans Briem, Matthias Rarey:
Synthesis-Aware Generation of Structural Analogues. J. Chem. Inf. Model. 62(15): 3565-3576 (2022) - [j101]Uschi Dolfus, Hans Briem, Matthias Rarey:
Visualizing Generic Reaction Patterns. J. Chem. Inf. Model. 62(19): 4680-4689 (2022) - [j100]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
- [j99]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) - [j98]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) - [j97]Robert Schmidt, Florian Krull, Anna Lina Heinzke, Matthias Rarey:
Disconnected Maximum Common Substructures under Constraints. J. Chem. Inf. Model. 61(1): 167-178 (2021) - [j96]Louis Bellmann, Patrick Penner, Matthias Rarey:
Topological Similarity Search in Large Combinatorial Fragment Spaces. J. Chem. Inf. Model. 61(1): 238-251 (2021) - [j95]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
- [j94]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) - [j93]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) - [j92]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) - [j91]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
- [j90]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) - [j89]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) - [j88]Günter Klambauer, Sepp Hochreiter, Matthias Rarey:
Machine Learning in Drug Discovery. J. Chem. Inf. Model. 59(3): 945-946 (2019) - [j87]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) - [j86]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) - [j85]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) - [j84]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
- [j83]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) - [j82]Sepp Hochreiter, Günter Klambauer, Matthias Rarey:
Machine Learning in Drug Discovery. J. Chem. Inf. Model. 58(9): 1723-1724 (2018) - 2017
- [j81]Mathias M. von Behren, Matthias Rarey:
Ligand-based virtual screening under partial shape constraints. J. Comput. Aided Mol. Des. 31(4): 335-347 (2017) - [j80]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) - [j79]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) - [j78]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) - [j77]Therese Inhester, Eva Nittinger, Kai Sommer, Pascal Schmidt, Stefan Bietz, Matthias Rarey:
NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures. J. Chem. Inf. Model. 57(9): 2132-2142 (2017) - [j76]Agnes Meyder, Eva Nittinger, Gudrun Lange, Robert Klein, Matthias Rarey:
Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures. J. Chem. Inf. Model. 57(10): 2437-2447 (2017) - [j75]Nils-Ole Friedrich, Christina de Bruyn Kops, Florian Flachsenberg, Kai Sommer, Matthias Rarey, Johannes Kirchmair:
Benchmarking Commercial Conformer Ensemble Generators. J. Chem. Inf. Model. 57(11): 2719-2728 (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]