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Jürgen Bajorath

Jürgen Bajorath

D-Index & Metrics

Biology and Biochemistry

D-Index
85
Citations
42016
World Ranking
3067
National Ranking
230

Research.com Recognitions

  • 2015 - Herman Skolnik Award, American Chemical Society (ACS)

Overview

Jürgen Bajorath is affiliated with the University of Bonn in Germany. Their research spans multiple fields, primarily focusing on Computer Science and Biochemistry, Genetics and Molecular Biology. Within these main fields, key subfields include Computational Theory and Mathematics, Molecular Biology, Materials Chemistry, Pharmacology, and Organic Chemistry.

Their work addresses several main topics, including:

  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Metabolomics and Mass Spectrometry Studies
  • Chemical Synthesis and Analysis
  • Microbial Natural Products and Biosynthesis
  • Protein Structure and Dynamics
  • Click Chemistry and Applications

Jürgen Bajorath has contributed to a significant number of recent publications, illustrating a broad engagement with computational and cheminformatics approaches. Notable papers include:

  • "QSAR without borders" (2020), published in Chemical Society Reviews
  • "Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions" (2020), published in Journal of Computer-Aided Molecular Design
  • "Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery" (2022), published in Journal of Computer-Aided Molecular Design
  • "Memory-assisted reinforcement learning for diverse molecular de novo design" (2020), published in Journal of Cheminformatics
  • "Informatics for Chemistry, Biology, and Biomedical Sciences" (2020), published in Journal of Chemical Information and Modeling

Their frequent collaborators include Christian Feldmann, Huabin Hu, Atsushi Yoshimori, Filip Miljković, and Raquel Rodríguez-Pérez. This network highlights a collaborative approach spanning various expertise within the scientific domain.

Jürgen Bajorath's publications often appear in several key venues, reflecting the interdisciplinary nature of their work:

  • Zenodo (CERN European Organization for Nuclear Research)
  • Artificial Intelligence in the Life Sciences
  • Scientific Reports
  • Journal of Computer-Aided Molecular Design
  • Journal of Medicinal Chemistry

Their professional contributions have been recognized with the Herman Skolnik Award from the American Chemical Society (ACS) in 2015.

Best Publications

  • Docking and scoring in virtual screening for drug discovery: methods and applications.

    Douglas B. Kitchen;Hélène Decornez;John R. Furr;Jürgen Bajorath

  • Human B7-1 (CD80) and B7-2 (CD86) bind with similar avidities but distinct kinetics to CD28 and CTLA-4 receptors

    Peter S. Linsley;JoAnne L. Greene;William Brady;Jürgen Bajorath

  • Polypharmacology: Challenges and Opportunities in Drug Discovery

    Andrew Anighoro;Jürgen Bajorath;Giulio Rastelli

  • B7-H4, a molecule of the B7 family, negatively regulates T cell immunity.

    Gabriel L. Sica;In Hak Choi;In Hak Choi;Gefeng Zhu;Koji Tamada

  • The CD40 ligand, gp39, is defective in activated T cells from patients with X-linked hyper-IgM syndrome

    Alejandro Aruffo;Alejandro Aruffo;Mary Farrington;Diane Hollenbaugh;Xu Li

  • Rational Development of LEA29Y (belatacept), a High‐Affinity Variant of CTLA4‐Ig with Potent Immunosuppressive Properties

    Christian P. Larsen;Thomas C. Pearson;Andrew B. Adams;Paul Tso

  • IMMUNE REGULATION BY CD40 AND ITS LIGAND GP39

    Teresa M. Foy;Alejandro Aruffo;Jürgen Bajorath;Janet E. Buhlmann

  • Molecular similarity in medicinal chemistry.

    Gerald Maggiora;Gerald Maggiora;Martin Vogt;Dagmar Stumpfe;Jürgen Bajorath

  • Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.

    Hanna Eckert;Jürgen Bajorath

  • Exploring Activity Cliffs in Medicinal Chemistry

    Dagmar Stumpfe;Jürgen Bajorath

  • Application of Generative Autoencoder in De Novo Molecular Design.

    Thomas Blaschke;Marcus Olivecrona;Ola Engkvist;Jürgen Bajorath

  • Molecular Modeling and Functional Mapping of B7-H1 and B7-DC Uncouple Costimulatory Function from PD-1 Interaction

    Shengdian Wang;Jürgen Bajorath;Jürgen Bajorath;Dallas B. Flies;Haidong Dong

  • Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions.

    Raquel Rodríguez-Pérez;Jürgen Bajorath

  • Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation.

    Hanna Geppert;Martin Vogt;Jürgen Bajorath

  • Complementarity determining region 1 (CDR1)- and CDR3-analogous regions in CTLA-4 and CD28 determine the binding to B7-1.

    R J Peach;J Bajorath;W Brady;G Leytze

  • The membrane-bound and soluble forms of HLA-G bind identical sets of endogenous peptides but differ with respect to TAP association

    Ni Lee;Alison R. Malacko;Akiko Ishitani;Ming-Chu Chen

  • Recent Advances in Scaffold Hopping

    Ye Hu;Dagmar Stumpfe;Jürgen Bajorath

  • Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening.

    Jürgen Bajorath

  • Covalent Dimerization of CD28/CTLA-4 and Oligomerization of CD80/CD86 Regulate T Cell Costimulatory Interactions

    JoAnne L. Greene;Gina M. Leytze;John Emswiler;Robert Peach

  • Affinity maturation of the BR96 anti-carcinoma antibody by codon-based mutagenesis

    D E Yelton;M J Rosok;G Cruz;W L Cosand

Frequent Co-Authors

Alejandro Aruffo
Alejandro Aruffo Syngenta (United States)
Peter S. Linsley
Peter S. Linsley Benaroya Research Institute
Michael Gütschow
Michael Gütschow University of Bonn
Diane Hollenbaugh
Diane Hollenbaugh Bonum Therapeutics
Stefan Laufer
Stefan Laufer University of Tübingen
Alexandre Varnek
Alexandre Varnek University of Strasbourg
Jeffrey A. Ledbetter
Jeffrey A. Ledbetter University of Washington
Kimito Funatsu
Kimito Funatsu University of Tokyo
José L. Medina-Franco
José L. Medina-Franco National Autonomous University of Mexico
Herren Wu
Herren Wu AstraZeneca (United Kingdom)

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