April 7, 2024 by

Publications

Our team contributed to the field of cheminformatics with a portfolio of peer-reviewed publications:

  • DataWarrior: an open-source program for chemistry aware data visualization and analysis; T Sander, J Freyss, M von Korff, C Rufener; Journal of chemical information and modeling 55 (2), 460-473, 2015

  • Fast Substructure Search in Combinatorial Library Spaces.; T Liphardt, T Sander; Journal of Chemical Information and Modeling 63 (16), 5133–5141, 2023

  • Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib; J Wahl, T Sander; Journal of Chemical Information and Modeling 62 (9), 2202–2211, 2022

  • Wikipedia Chemical Structure Explorer: Substructure and Similarity Searching of Molecules from Wikipedia; P Ertl, L Patiny, T Sander, M Zasso; Journal of Cheminformatics 7, 10, 2015

  • Tautobase: An Open Tautomer Database; O Wahl, T Sander; Journal of Chemical Information and Modeling 60 (3), 1085–1089, 2020

  • OSIRIS, an entirely in-house developed drug discovery informatics system.; T Sander, J Freyss, M von Korff, JR Reich, C Rufener; Journal of Chemical Information and Modeling 49 (2), 232-246, 2009

  • A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations; K Baumann, H Albert, M Von Korff; Journal of Chemometrics: A Journal of the Chemometrics Society 16 (7), 339-350, 2002

  • Comparison of ligand-and structure-based virtual screening on the DUD data set.; M von Korff, J Freyss, T Sander; Journal of Chemical Information and Modeling 49 (2), 209-231, 2009

  • Toxicity-indicating structural patterns.; M von Korff, T Sander; Journal of Chemical Information and Modeling 46 (2), 536-544, 2006

  • A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications.; K Baumann, M Von Korff, H Albert; Journal of Chemometrics: A Journal of the Chemometrics Society 16 (7), 351-360, 2002

  • Flexophore, a new versatile 3D pharmacophore descriptor that considers molecular flexibility.; M von Korff, J Freyss, T Sander; Journal of Chemical Information and Modeling 48 (4), 797-810, 2008

  • Molecular complexity calculated by fractal dimension.; M von Korff, T Sander; Scientific reports 9 (1), 967, 2019

  • Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.; J Wahl, J Freyss, M von Korff, T Sander; Journal of Cheminformatics 11 (1), 1-10, 2019

  • GPCR-tailored pharmacophore pattern recognition of small molecular ligands.; M von Korff, M Steger; Journal of chemical information and computer sciences 44 (3), 1137-1147, 2004

  • Stereochemical behaviour of κ-agonistic 2, 4-dipyridin-2-yl-3, 7-diazabicyclo [3.3. 1] nonanones—influence of the substituent in position N 3.; U Kuhl, M von Korff, K Baumann, C Burschka, U Holzgrabe; Journal of the Chemical Society, Perkin Transactions 2, 2037-2042, 2001

  • The Screening Compound Collection: A Key Asset for Drug Discovery.; C Boss, J Hazemann, T Kimmerlin, M von Korff, U Lüthi, O Peter, T Sander, …; Chimia 71 (10), 667-667, 2017

  • Assessing the predictive power of unsupervised visualization techniques to improve the identification of GPCR-focused compound libraries.; M von Korff, K Hilpert; Journal of Chemical Information and Modeling 46 (4), 1580-1587, 2006

  • About complexity and self-similarity of chemical structures in drug discovery.; M von Korff, T Sander; In: Stavrinides, S., Banerjee, S., Caglar, S., Ozer, M. (eds) Chaos and Complex Systems. Springer, Berlin, Heidelberg, 2012.

  • Limits of prediction for machine learning in drug discovery.; M von Korff, T Sander; Frontiers in Pharmacology 13, 832120, 2022

  • Data mining in MEDLINE for disease-disease associations via second order co-occurrence.; M Von Korff, B Deffarges, T Sander; 2015 IEEE Symposium Series on Computational Intelligence, 314-321, 2015

  • Integration of distributed computing into the drug discovery process.; M von Korff, C Rufener, M Stritt, J Freyss, R Bär, T Sander; Expert Opinion on Drug Discovery 6 (2), 103-107, 2011

  • Predictive power of time-series based machine learning models for DMPK Measurements in Drug Discovery.; M von Korff, O Corminboeuf, J Gatfield, S Jeay, I Reymond, T Sander; International Conference on Artificial Neural Networks, 741-746, 2019

  • A new relevance estimator for the compilation and visualization of disease patterns and potential drug targets.; M von Korff, T Fink, T Sander; Pacific Symposium on Biocomputing 2017, 312-323, 2017

  • Fighting High Molecular Weight in Bioactive Molecules with Sub-Pharmacophore-Based Virtual Screening.; M von Korff, J Freyss, T Sander, C Boss, CL Ciana; Journal of chemical information and modeling 52 (2), 380-390, 2012

  • Molecular Complexity for Chemical Reactions.; M von Korff, T Sander; CHIMIA 77 (4), 258-262, 2023

  • Exhaustive Indexing of PubMed Records with Medical Subject Headings.; M von Korff; Proceedings of the Workshop on Challenges in the Management of Large Corporations, 2022

  • Overcoming Ambiguous Gene Name Synonyms in MEDLINE Searches by Context Mining.; M von Korff, T Sander; Biotechno 2015, 10, 2015

  • Compound Color Recognition via Image Analysis on High-Throughput Compound Libraries.; M von Korff, J Freyss, A Klenk, J Silva, G Bourquin, O Peter, T Sander; Proceedings of the 21st International Conference on Pattern Recognition (2012)

  • Mapping Genes to Diseases with Translational Data Mining.; M von Korff, A Klenk, T Sander; Proceedings of the International Conference on Bioinformatics (2011)

  • Neue Algorithmen zur Variablenselektion und Variablenwichtung in der Chemometrie.; M von Korff; Diss. 2001

  • Evaluation of a Powerful Tool for Variable Selection in QSAR.; M von Korff, H Albert, K Baumann; ARCHIV DER PHARMAZIE 333, 96-96, 2000

  • Mimicking Evolution: Optimization of Large-Scale Analytical Problems with Genetic Algorithms.; M Von Korff, K Baumann; Pharmazie 53, 109-109, 1998

  • The Systematic Definition of Organic Reactions; J B Hendrickson, T Sander; Chemistry - A European Journal 1 (7), 449-453, 1995

  • COGNOS: A Beilstein-type System for Organizing Organic Reactions; J B Hendrickson, T Sander; Journal of Chemical Information and Modeling 35 (2), 251-260, 1995

  • Flexible Molecules with Defined Shape, II. Control of n-Heptane Conformer Populations by Methyl Substitution or Ring Annulation; R W Hoffmann, T Sander, M Brumm; ChemInform 125 (10), 2319-2324, 1992