• case-insensitive prefix search: default
  e.g., sig matches "SIGIR" as well as "signal"
• exact word search: append dollar sign ($) to word
  e.g., graph$ matches "graph", but not "graphics"
• boolean and: separate words by space
  e.g., codd model
• boolean or: connect words by pipe symbol (|)
  e.g., graph|network

Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 129 matches

• 2024
• 
  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)
• 
  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)
• 
  Florian Flachsenberg, Christiane Ehrt, Torben Gutermuth, Matthias Rarey:
  Redocking the PDB. J. Chem. Inf. Model. 64(1): 219-237 (2024)
• 
  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)
• 
  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)
• 2023
• 
  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)
• 
  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)
• 
  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)
• 
  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)
• 
  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)
• 
  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)
• 
  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
• 
  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)
• 
  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)
• 
  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)
• 
  Uschi Dolfus, Hans Briem, Matthias Rarey:
  Synthesis-Aware Generation of Structural Analogues. J. Chem. Inf. Model. 62(15): 3565-3576 (2022)
• 
  Uschi Dolfus, Hans Briem, Matthias Rarey:
  Visualizing Generic Reaction Patterns. J. Chem. Inf. Model. 62(19): 4680-4689 (2022)
• 
  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)
• 
  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)
• 
  Matthias Rarey, Marc C. Nicklaus, Wendy Warr:
  Special Issue on Reaction Informatics and Chemical Space. J. Chem. Inf. Model. 62(9): 2009-2010 (2022)
• 
  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)
• 
  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)
• 
  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
• 
  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)
• 
  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)
• 
  Louis Bellmann, Patrick Penner, Matthias Rarey:
  Topological Similarity Search in Large Combinatorial Fragment Spaces. J. Chem. Inf. Model. 61(1): 238-251 (2021)
• 
  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)
• 
  Robert Schmidt, Florian Krull, Anna Lina Heinzke, Matthias Rarey:
  Disconnected Maximum Common Substructures under Constraints. J. Chem. Inf. Model. 61(1): 167-178 (2021)
• 2020
• 
  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)
• 
  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)

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