Marc Engelhardt

PhD Student
Bioinformatician, M. Sc.
Lab for Molecular Design & Pharmaceutical Biophysics
Institute of Pharmaceutical Sciences
Eberhard Karls University Tuebingen
Auf der Morgenstelle 8
72076 Tuebingen, Germany
Phone 29-72476
E-Mail marc.engelhardtspam prevention@uni-tuebingen.de

Curriculum Vitae

• Since 2018: PhD student in the group of Prof. Dr. Frank Böckler
• 2017: Graduation M.Sc. Bioinformatics
• 2014-2017: Master Studies in Bioinformatics
• 2014: Graduation B.Sc. Bioinformatics
• 2010-2014: Bachelor Studies in Bioinformatics
• 2009: Abitur, Mörike-Gymnasium Ludwigsburg

Publications

• Expanding and Enhancing Neural Network-Based QM-AI Models for the Accurate Prediction of Halogen-π Interaction Energies in Protein Contexts
  Marc U. Engelhardt, Finn Mier, Markus O. Zimmermann, Frank M. Boeckler
  J. Chem. Inf. Model., 2026, 66, 8, 4409-4426
  (doi: https://doi.org/10.1021/acs.jcim.5c03249)
• A QM-AI Approach for the Acceleration of Accurate Assessments of Halogen-π Interactions by Training Neural Networks
  Marc U. Engelhardt, Finn Mier, Markus O. Zimmermann, Frank M. Boeckler
  J. Chem. Inf. Model., 2025, 65, 24, 13132-13144
  (doi: https://doi.org/10.1021/acs.jcim.5c02136)
• Comparison of QM Methods for the Evaluation of Halogen−π Interactions for Large-Scale Data Generation
  Marc U. Engelhardt, Markus O. Zimmermann, Finn Mier, Frank M. Boeckler
  J. Chem. Theory Comput., 2025, 21, 12, 6174-6183
  (doi: https://doi.org/10.1021/acs.jctc.5c00456)
• Evaluation of a Covalent Library of Diverse Warheads (CovLib) Binding to JNK3, USP7, or p53
  Theresa Klett,Martin Schwer, Larissa N. Ernst, Marc U. Engelhardt, Simon J. Jaag, Benedikt Masberg, Cornelius Knappe, Michael Lämmerhofer, Matthias Gehringer, Frank M. Boeckler
  Drug Des. Devel. Ther., 2024, 18, 2653-2679
  (doi: https://doi.org/10.2147/DDDT.S466829)
• Halogen Bonding on Water─ A Drop in the Ocean?
  Marc U. Engelhardt, Markus O. Zimmermann, Marcel Dammann, Jason Stahlecker, Antti Poso, Thales Kronenberger, Conrad Kunick, Thilo Stehle, Frank M. Boeckler
  J. Chem. Theory Comput., 2024, 20, 23, 10716-10730
  (doi: https://doi.org/10.1021/acs.jctc.4c00834)
• Development and Evaluation of an Aptitude Test for Pharmaceutical Studies
  Clara Schütte, Arvid Hofmann, Fabian Müller, Marc Engelhardt, Dorothea Kaufmann, Frank M. Böckler, Stephan Stegt
  HSM, 2024, 03+04, 102-108
• Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery
  Sebastian Vaas, Markus O. Zimmermann, Dieter Schollmeyer, Jason Stahlecker, Marc U. Engelhardt, Janosch Rheinganz, Bernhard Drotleff, Matthias Olfert, Michael Lämmerhofer, Markus Kramer, Thilo Stehle, Frank M. Boeckler
  J. Med. Chem., 2023, 66, 15, 10202-10225
  (doi: https://doi.org/10.1021/acs.jmedchem.3c00634)

Posters

1. Employing Machine Learning to establish QM-derived Scoring Functions for the Assessment of Halogen-π-Interactions
   M. U. Engelhardt, M. O. Zimmermann, F.-M. Siemers, M. Dammann, S. Vaas, F. M. Boeckler
   4th International Symposium  on Halogen Bonding, Stellenbosch, South Africa
2. Systematic Evaluation of Halogenated Heterocyclic Compounds regarding σ-hole Strength and Shape
   M. O. Zimmermann, M. U. Engelhardt, F. M. Boeckler
   4th International Symposium  on Halogen Bonding, Stellenbosch, South Africa
3. HEFLibs (Halogen Enriched Fragment Library): Screening and Hit Validation 
   M. Dammann, M. U. Engelhardt, S. Vaas, M. O. Zimmermann, F. M. Boeckler
   4th International Symposium  on Halogen Bonding, Stellenbosch, South Africa
4. Synthesis and Evaluation of Fragments containing Halodifluoro Methyl Groups as Novel XB Donors
   S. Vaas, M. O. Zimmermann, T. Klett, M. U. Engelhardt, M. Dammann, B. Drotleff, M. Lämmerhofer, F. M. Boeckler
   4th International Symposium  on Halogen Bonding, Stellenbosch, South Africa 

Prizes

• Lehrpreis der Eberhard-Karls-Universität Tübingen, Tübingen, 2019
• Poster Prize, 6th International Symposium on Halogen Bonding (ISXB6), 2024
• Contribution to the Phoenix Pharmazie Wissenschaftspreis, 2024

Teaching

1. Semester:

• Übungen zum Praktikum Allgemeine und analytische Chemie der anorganischen Arznei-, Hilfs- und Schadstoffe
• Praktikum "Chemie zum Anfassen"

2. Semester:

• Praktikum "Qualitative und Quantitative Analytik"
• Übungen zum Praktikum "Qualitative und Quantitative Analytik"