S. Güssregen

发表

Halogen…π Interactions as Important Contributors to Binding Affinity in Medicinal Chemistry

H. Matter, M. Nazaré, S. Güssregen, 2012 .

Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules.

H. Matter, G. Hessler, K. Baringhaus, 2012, Bioorganic & medicinal chemistry.

EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION

H. Matter, G. Hessler, Friedemann Schmidt, 2013 .

Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands.

H. Matter, S. Güssregen, 2018, Bioorganic & medicinal chemistry letters.

Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins.

Daniel J. Sindhikara, G. Hessler, A. Evers, 2020, Journal of medicinal chemistry.

Discovery of SAR184841, a potent and long-lasting inhibitor of 11β-hydroxysteroid dehydrogenase type 1, active in a physiopathological animal model of T2D.

M. Pruniaux, E. Nicolaï, L. Noah, 2013, Bioorganic & medicinal chemistry letters.

Pyrrolidine-pyrazole ureas as potent and selective inhibitors of 11β-hydroxysteroid-dehydrogenase type 1.

E. Nicolaï, L. Noah, A. Braun, 2011, Bioorganic & medicinal chemistry letters.

The hpCADD NDDO Hamiltonian: Parametrization

G. Hessler, T. Clark, Matthias Hennemann, 2017, J. Chem. Inf. Model..

The Atropisomer-Selective Ring Cleavage of Helically Distorted, Configuratively Unstable Biaryl Lactones with a Chiral Metallated N-Nucleophile - the Complete PM3 Mechanistic Course and its Video Presentation

G. Bringmann, R. Stowasser, S. Güssregen, 1998 .

Highly Selective Directed Iridium‐Catalyzed Hydrogen Isotope Exchange Reactions of Aliphatic Amides

J. Atzrodt, V. Derdau, S. Güssregen, 2018, Angewandte Chemie.

Structure and enantiomerization of helically twisted lactone-bridged biaryls: A theoretical study☆

M. Stahl, G. Bringmann, S. Güssregen, 1995 .

‘ValleyScan’: A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort

Stefan Güssregen, Holger Busse, Gerhard Bringmann, 1992, J. Comput. Aided Mol. Des..

Evidence for C-Cl/C-Br...pi interactions as an important contribution to protein-ligand binding affinity.

Stefan Güssregen, Hans Matter, Armin Bauer, 2009, Angewandte Chemie.

Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification and Machine Learning.

Friedemann Schmidt, A. Czich, J. Wenzel, 2019, Chemical research in toxicology.

Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

G. Hessler, S. Kast, K. F. Schmidt, 2020, Journal of Computer-Aided Molecular Design.

The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory

Stefan M. Kast, Stefan Güssregen, Nicolas Tielker, 2020, Journal of Computer-Aided Molecular Design.

Quantum Mechanics-Based Properties for 3D-QSAR

Timothy Clark, Stefan Güssregen, Ahmed El Kerdawy, 2013, J. Chem. Inf. Model..

SAMPL7 physical property prediction from EC-RISM theory

Stefan M. Kast, Stefan Güssregen, Nicolas Tielker, 2021, Journal of Computer-Aided Molecular Design.

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

Stefan M. Kast, Stefan Güssregen, Nicolas Tielker, 2018, Journal of Computer-Aided Molecular Design.

Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling*

B. Brüne, A. von Knethen, A. Kannt, 2015, The Journal of Biological Chemistry.

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions

Timothy Clark, Stefan Güssregen, Gerhard Hessler, 2012, J. Chem. Inf. Model..

1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11ß-HSD1 inhibitors for the treatment of diabetes.

T. Haack, K. Ritter, S. Güssregen, 2014, Bioorganic & medicinal chemistry letters.

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series

Stefan Güssregen, Gerhard Hessler, Jochen Heil, 2017, J. Chem. Inf. Model..

Impact of Applicability Domains to Generative Artificial Intelligence

C. Grebner, H. Matter, Maxime Langevin, 2023, ACS omega.

C−H Functionalization—Prediction of Selectivity in Iridium(I)‐Catalyzed Hydrogen Isotope Exchange Competition Reactions

A. Plowright, V. Derdau, S. Güssregen, 2020, Angewandte Chemie.

1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11ß-HSD1 inhibitors for the treatment of diabetes.

T. Haack, K. Ritter, S. Güssregen, 2014, Bioorganic & medicinal chemistry letters.

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pKa, and cyclohexane–water log D

Stefan M. Kast, Stefan Güssregen, Jochen Heil, 2016, Journal of Computer-Aided Molecular Design.

Approaches to library design for combinatorial chemistry.

Stefan Güssregen, Bernd Wendt, Mark Warne, 2002, Methods in molecular biology.

Perspective on the SAMPL and D3R Blind Prediction Challenges for Physics-Based Free Energy Methods

B. Iorga, S. Güssregen, Nicolas Tielker, 2023 .

Identification and Application of Antitarget Activity Hotspots to Guide Compound Optimization

H. Matter, G. Hessler, Friedemann Schmidt, 2011, Molecular informatics.