All Stories

  1. ccbmlib – a Python package for modeling Tanimoto similarity value distributions

    Article • F1000Research, February 2020, Faculty of 1000, Ltd.

    Jürgen Bajorath

  2. Repositioning the Chemical Information Science Gateway

    Article • F1000Research, June 2019, Faculty of 1000, Ltd.

    Jürgen Bajorath

  3. Duality of activity cliffs in drug discovery

    Article • Expert Opinion on Drug Discovery, March 2019, Taylor & Francis

    Jürgen Bajorath

  4. Identification of New Chromenone Derivatives as Cholinesterase Inhibitors and Molecular Docking Studies

    Article • Medicinal Chemistry, November 2018, Bentham Science Publishers

    Professor Jamshed Iqbal, Sumera Zaib, Jürgen Bajorath

  5. Foundations of data-driven medicinal chemistry

    Article • Future Science OA, September 2018, Future Science

    Jürgen Bajorath

  6. Computationally derived compound profiling matrices

    Article • Future Science OA, September 2018, Future Science

    Jürgen Bajorath

  7. Data analytics and deep learning in medicinal chemistry

    Article • Future Medicinal Chemistry, July 2018, Future Science

    Jürgen Bajorath

  8. Improving the utility of molecular scaffolds for medicinal and computational chemistry

    Article • Future Medicinal Chemistry, June 2018, Future Science

    Jürgen Bajorath

  9. Series of screening compounds with high hit rates for the exploration of multi-target activities and assay interference

    Article • Future Science OA, March 2018, Future Science

    Jürgen Bajorath

  10. Collection of analog series-based scaffolds from public compound sources

    Article • Future Science OA, February 2018, Future Science

    Jürgen Bajorath

  11. Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds

    Article • Future Science OA, February 2018, Future Science

    Jürgen Bajorath

  12. Expanding the chemical information science gateway

    Article • F1000Research, September 2017, Faculty of 1000, Ltd.

    Jürgen Bajorath

  13. Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity

    Article • F1000Research, August 2017, Faculty of 1000, Ltd.

    Jürgen Bajorath

  14. Identifying relationships between unrelated pharmaceutical target proteins on the basis of shared active compounds

    Article • Future Science OA, August 2017, Future Science

    Jürgen Bajorath

  15. Exploring differential evolution for inverse QSAR analysis

    Article • F1000Research, July 2017, Faculty of 1000, Ltd.

    Jürgen Bajorath, Kimito Funatsu

  16. From activity cliffs to promiscuity cliffs

    Article • Future Science OA, July 2017, Future Science

    Jürgen Bajorath

  17. Representation and identification of activity cliffs

    Article • Expert Opinion on Drug Discovery, July 2017, Taylor & Francis

    Jürgen Bajorath

  18. Computational scaffold hopping: cornerstone for the future of drug design?

    Article • Future Medicinal Chemistry, May 2017, Future Science

    Jürgen Bajorath

  19. Entering the ‘big data’ era in medicinal chemistry: molecular promiscuity analysis revisited

    Article • Future Science OA, May 2017, Future Science

    Jürgen Bajorath

  20. Mapping of inhibitors and activity data to the human kinome and exploring promiscuity from a ligand and target perspective

    Article • Chemical Biology & Drug Design, January 2017, Wiley

    Jürgen Bajorath

  21. Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

    Article • Future Science OA, December 2016, Future Science

    Jürgen Bajorath

  22. Design of chemical space networks incorporating compound distance relationships

    Article • F1000Research, November 2016, Faculty of 1000, Ltd.

    Jürgen Bajorath

  23. Drug discovery and development in the era of Big Data

    Article • Future Medicinal Chemistry, October 2016, Future Science

    Jürgen Bajorath

  24. Computational chemistry and computer-aided drug discovery: Part II

    Article • Future Medicinal Chemistry, October 2016, Future Science

    Jürgen Bajorath

  25. Computational chemistry and computer-aided drug discovery: Part I

    Article • Future Medicinal Chemistry, September 2016, Future Science

    Jürgen Bajorath

  26. Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks

    Article • Future Medicinal Chemistry, September 2016, Future Science

    Jürgen Bajorath

  27. Analyzing compound activity records and promiscuity degrees in light of publication statistics

    Article • F1000Research, June 2016, Faculty of 1000, Ltd.

    Jürgen Bajorath

  28. Activity-relevant similarity values for fingerprints and implications for similarity searching

    Article • F1000Research, April 2016, Faculty of 1000, Ltd.

    Jürgen Bajorath

  29. Systematic assessment of analog relationships between bioactive compounds and promiscuity of analog sets

    Article • MedChemComm, January 2016, Royal Society of Chemistry

    Jürgen Bajorath

  30. On the evolving open peer review culture for chemical information science

    Article • F1000Research, November 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  31. AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series

    Article • F1000Research, October 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  32. Computer-aided drug discovery

    Article • F1000Research, August 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  33. Identification of Interaction Hot Spots in Structures of Drug Targets on the Basis of Three-Dimensional Activity Cliff Information

    Article • Chemical Biology & Drug Design, July 2015, Wiley

    Jürgen Bajorath

  34. Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry

    Article • F1000Research, June 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  35. Promiscuity progression of bioactive compounds over time

    Article • F1000Research, May 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  36. Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity

    Article • F1000Research, March 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  37. Activity cliff clusters as a source of structure–activity relationship information

    Article • Expert Opinion on Drug Discovery, February 2015, Informa Healthcare

    Jürgen Bajorath

  38. Structural and Modeling Studies on ecto-5’-nucleotidase Aiding in Inhibitor Design

    Article • Mini-Reviews in Medicinal Chemistry, February 2015, Bentham Science Publishers

    Jürgen Bajorath

  39. Entering new publication territory in chemoinformatics and chemical information science

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Jürgen Bajorath

  40. Target-based analysis of ionization states of bioactive compounds

    Article • MedChemComm, January 2015, Royal Society of Chemistry

    Jürgen Bajorath

  41. Extension of three-dimensional activity cliff information through systematic mapping of active analogs

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Jürgen Bajorath

  42. Identification and analysis of the currently available high-confidence three-dimensional activity cliffs

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Jürgen Bajorath

  43. On data sharing in computational drug discovery and the need for data notes

    Article • F1000Research, November 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  44. Activity artifacts in drug discovery and different facets of compound promiscuity

    Article • F1000Research, October 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  45. Monitoring drug promiscuity over time

    Article • F1000Research, September 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  46. The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics

    Article • F1000Research, May 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  47. Advancing the activity cliff concept, part II

    Article • F1000Research, March 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  48. Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer

    Article • F1000Research, March 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  49. Matched molecular pair-based data sets for computer-aided medicinal chemistry

    Article • F1000Research, February 2014, Faculty of 1000, Ltd.

    Jürgen Bajorath

  50. Matched molecular pairs derived by retrosynthetic fragmentation

    Article • MedChemComm, January 2014, Royal Society of Chemistry

    Jürgen Bajorath

  51. Specific chemical changes leading to consistent potency increases in structurally diverse active compounds

    Article • MedChemComm, January 2014, Royal Society of Chemistry

    Jürgen Bajorath

  52. Advancing the activity cliff concept

    Article • F1000Research, September 2013, Faculty of 1000, Ltd.

    Jürgen Bajorath

  53. High-resolution view of compound promiscuity

    Article • F1000Research, June 2013, Faculty of 1000, Ltd.

    Jürgen Bajorath

  54. Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

    Article • F1000Research, August 2012, Faculty of 1000, Ltd.

    Jürgen Bajorath

  55. Computational characterization of SAR microenvironments in high-throughput screening data

    Article • International Journal of High Throughput Screening, April 2010, Taylor & Francis

    Jürgen Bajorath