April 7, 2024 by

Publications

Our team is made up of recognized leaders in the field of chemical informatics, with a collective port folio of publications that demonstrate their in-depth knowledge and expertise.

  • 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 1338 2015

  • 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), 232-246 233 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), 339-350 118 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), 209-231 106 2009

  • Toxicity-indicating structural patterns. M von Korff, T Sander Journal of chemical information and modeling 46 (2), 536-544 77 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 51 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 41 2008

  • Molecular complexity calculated by fractal dimension. M von Korff, T Sander Scientific reports 9 (1), 967 32 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 31 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 27 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 24 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 22 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 15 2006

  • About complexity and self-similarity of chemical structures in drug discovery. M von Korff, T Sander Chaos and Complex Systems: Proceedings of the 4th International … 11 2012

  • Limits of prediction for machine learning in drug discovery. M von Korff, T Sander Frontiers in Pharmacology 13, 832120 3 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 3 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 3 2011

  • Neue Algorithmen zur Variablenselektion und Variablenwichtung in der Chemometrie. M von Korff 3 2001

  • 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 2 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 2 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 2 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 Corpora … 2022

  • Using the open source project, DataWarrior, for analyzing the performance of sub-pharmacophore models as seeds in drug discovery. M von Korff, J Freyss, T Sander ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251 2016

  • 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. MV KORFF, A KLENK, T SANDER BIOCOMP 2011: proceedings of the 2011 international conference on … 2011

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

  • 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