Literature about Molgen

Structure generation

• M. Meringer: Structure Enumeration and Sampling. To appear in Handbook of Chemoinformatics Algorithms 2009.
• R. Gugisch, C. Rücker: Unified Generation of Conformations, Conformers, and Stereoisomers: A Discrete Mathematics-Based Approach. MATCH Commun. Math. Comput. Chem. 61, 117-148, 2009.
• A. Kerber, R. Laue, M. Meringer, C. Rücker: Molecules in Silico: A Graph Description of Chemical Reactions. J. Chem. Inf. Model. 47, 805-817, 2007.
• R. Laue, T. Grüner, M. Meringer, A. Kerber: Constrained Generation of Molecular Graphs. DIMACS Series in Discrete Mathematics And Theoretical Computer Science 69, 319-332, 2005
• C. Rücker, R. Gugisch, A. Kerber: Manual Construction and Mathematics- and Computer-Aided Counting of Stereoisomers. The Example of Inositols. J. Chem. Inf. Comput. Sci. 44, 1654-1665, 2004.
• J. Braun, R. Gugisch, A. Kerber, R. Laue, M. Meringer, C. Rücker: MOLGEN-CID - A Canonizer for Molecules and Graphs Accessible through the Internet. J. Chem. Inf. Comput. Sci. 44, 542-548, 2004.
• R. Gugisch, A. Kerber, R. Laue, M. Meringer, C. Rücker: Kombinatorische Chemie, eine Herausforderung für Mathematik und Informatik. Spektrum 1/02, Universität Bayreuth, 64-67, 2002.
• R. Gugisch, A. Kerber, R. Laue, M. Meringer, J. Weidinger: MOLGEN-COMB, a Software Package for Combinatorial Chemistry. MATCH Commun. Math. Comput. Chem. 41, 189-203, 2000.
• T. Grüner, A. Kerber, R. Laue, M. Meringer: Mathematics for Combinatorial Chemistry. Scientific Computing in Chemical Engineering II, 74-81, Springer-Verlag 1999.
• A. Kerber, R. Laue, T. Grüner, M. Meringer: MOLGEN 4.0. MATCH Commun. Math. Comput. Chem. 37, 205-208, 1998.
• A. Kerber, R. Laue, T. Wieland: Erkennung, Beschreibung und Visualisierung molekularer Strukturen, Proceedings of the BMBF Statusseminar Application-oriented joint projects in the field of mathematics.
• T. Wieland, A. Kerber, R. Laue: Principles of the generation of constitutional and configurational isomers, J. Chem. Inf. Comput. Sci. 36, 413-419, 1996.
• C. Benecke, R. Grund, R. Hohberger, A. Kerber, R. Laue, T. Wieland: MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation , Anal. Chim. Acta 314, 141-147, 1995.
• T. Wieland: Erzeugung, Abzählung und Konstruktion von Stereoisomeren, MATCH Commun. Math. Comput. Chem. 31, 153-203, 1994.
• T. Wieland: Computerunterstützte Berechnung von Stereoisomeren. Master's thesis, University of Bayreuth, 1994.

Structure elucidation

• E. L. Schymanski, M. Meringer, W. Brack : Matching Structures to Mass Spectra Using Fragmentation Patterns – Are the Results as Good as they Look? To appear in Analytical Chemistry 2009.
• E. L. Schymanski, C. Meinert, M. Meringer, W. Brack : The Use of MS Classifiers and Structure Generation to Assist in the Identification of Unknowns in Effect-Directed Analysis. Analytica Chimica Acta 615 (2), 136-147, 2008.
• A. Kerber, M. Meringer, C. Rücker: CASE via MS: Ranking Structure Candidates by Mass Spectra. Croatica Chemica Acta 79, 449-464, 2006.
• J. Meiler, M. Meringer: Ranking MOLGEN Structure Proposals by 13C NMR Chemical Shift Prediction with ANALYZE. MATCH Commun. Math. Comput. Chem. 45, 85-108, 2002.
• A. Kerber, R. Laue, M. Meringer and K. Varmuza: MOLGEN-MS: Evaluation of Low Resolution Electron Impact Mass Spectra with MS Classification and Exhaustive Structure Generation. Advances in Mass Spectrometry 15, 939-940, Wiley 2001.
• T. Grüner, A. Kerber, R. Laue, M. Meringer, K. Varmuza, W. Werther: MASSMOL. MATCH Commun. Math. Comput. Chem. 38, 173-180, 1998.
• T. Grüner, A. Kerber, R. Laue, M. Liepelt, M. Meringer, K. Varmuza, W. Werther: Bestimmung von Summenformeln aus Massenspektren durch Erkennung überlagerter Isotopenmuster. MATCH Commun. Math. Comput. Chem. 37, 163-177, 1998.

QSAR/QSPR

• C. Rücker, G. Rücker, M. Meringer: y-Randomization and Its Variants in QSPR/QSAR. J. Chem. Inf. Model. 47, 2345-2357, 2007.
• C. Rücker, M. Scarsi, M. Meringer: 2D QSAR of PPARγ Agonist Binding and Transactivation. . Bioorg. Med. Chem. 14, 5178-5195, 2006.
• C. Rücker, M. Meringer, A. Kerber: QSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling Points. J. Chem. Inf. Model. 45, 74-80, 2005.
• J. Braun, A. Kerber, M. Meringer, C. Rücker: Similarity of Molecular Descriptors: The Equivalence of Zagreb Indices and Walk Counts. MATCH Commun. Math. Comput. Chem. 54, 163-176, 2005.
• C. Rücker, M. Meringer, A. Kerber: QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points. J. Chem. Inf. Comput. Sci. 44, 2070-2076, 2004.
• A. Kerber, R. Laue, M. Meringer, C. Rücker: MOLGEN-QSPR, a Software Package for the Study of Quantitative Structure Property Relationships. MATCH Commun. Math. Comput. Chem. 51, 187-204, 2004.
• T. Wieland: The Use of Structure Generators in Predictive Pharmacology and Toxicology, Arzneim.-Forsch./Drug Res., 46 (I), 223-227, 1996.

Mixed and miscellaneous

• R. Gugisch, A. Kerber, R.Laue, M. Meringer, C. Rücker: History and Progress of the Generation of Structural Formulae in Chemistry and its Applications. MATCH Commun. Math. Comput. Chem. 58, 239-280, 2007.
• A. Kerber, R. Laue, M. Meringer, C. Rücker: Molecules in Silico: Potential versus Known Organic Compounds. MATCH Commun. Math. Comput. Chem. 54, 301-312, 2005.
• A. Kerber, R. Laue, M. Meringer, C. Rücker: Molecules in Silico: The Generation of Structural Formulae and Its Applications. J. Comput. Chem. Jpn 3, 85-96, 2004.
• M. Meringer: Mathematische Modelle für die kombinatorische Chemie und die molekulare Strukturaufklärung. Doctoral thesis, Universität Bayreuth, May 2004. Published by Logos-Verlag, Berlin. (354 pages; Also available: Kurzfassung/ Abstract).
• A. Kerber, R. Laue, M. Meringer: An application of the structure generator MOLGEN to patents in chemistry. MATCH Commun. Math. Comput. Chem. 47, 169-172, 2003.
• C. Rücker, J. Braun: UNIMOLIS - A computer-aided course on molecular symmetry and isomerism. MATCH Commun. Math. Comput. Chem. 47, 173-174, 2003.
• C. Rücker, G. Rücker, M. Meringer: Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures. J. Chem. Inf. Comput. Sci. 42, 640-650, 2002.
• C. Rücker, M. Meringer: How Many Organic Compounds are Graph-Theoretically Nonplanar? MATCH Commun. Math. Comput. Chem. 45, 153-172, 2002.
• T. Wieland: Mathematical Simulations in Combinatorial Chemistry, MATCH Commun. Math. Comput. Chem. 34, 179-206, 1996.
• C. Benecke, R. Grund, A. Kerber, R. Laue, T. Wieland: Chemical Education via MOLGEN, J. Chem. Educ. 72, 403-406, 1995.

  

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