Publications by authors named "Gerhard Hessler"

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Upgrading Reliability in Molecular Property Prediction by Robust Quantification of Uncertainty from Machine Learning Models.
Alex Kötter, Kanishka Singh, Hans Matter, Gerhard Hessler, Christoph Grebner

J Chem Inf Model· October 2025

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A Warm Welcome to MedChem: The Frontiers in Medicinal Chemistry 2025.
Matthias Schiedel, Marta Pinto, Andrea Unzue Lopez, Philipp Barbie, Felix Pape, Gerhard Hessler

ChemMedChem· September 2025

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Trivalent siRNA-Conjugates with Guanosine as ASGPR-Binder Show Potent Knock-Down In Vivo.
Armin Hofmeister, Kerstin Jahn-Hofmann, Bodo Brunner, Mike Helms, Christiane Metz-Weidmann, Gerhard Hessler

J Med Chem· March 2025

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We are MedChem: The Frontiers in Medicinal Chemistry 2024.
Matthias Schiedel, Philipp Barbie, Felix Pape, Marta Pinto, Andrea Unzue Lopez, Gerhard Hessler

ChemMedChem· December 2024

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Task-Similarity is a Crucial Factor for Few-Shot Meta-Learning of Structure-Activity Relationships.
Alex Kötter, Stephan Allenspach, Christoph Grebner, Hans Matter, Jan A Hiss, Gerhard Hessler

Chembiochem· October 2024

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Introduction to the themed collection on 'AI in Medicinal Chemistry'.
Jian Zhang, Ola Engkvist, Gerhard Hessler

RSC Med Chem· October 2024

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Back in Person: Frontiers in Medicinal Chemistry 2023.
Matthias Gehringer, Felix Pape, María Méndez, Philipp Barbie, Andrea Unzue Lopez, Gerhard Hessler

ChemMedChem· October 2023

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Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning.
Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner

J Chem Inf Model· September 2023

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Optimizing interactions to protein binding sites by integrating docking-scoring strategies into generative AI methods.
Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner

Front Chem· October 2022

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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.
Suzanne Ackloo, Rima Al-Awar, Rommie E Amaro, Cheryl H Arrowsmith, Hatylas Azevedo, Gerhard Hessler

Nat Rev Chem· April 2022

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Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence.
Tobias Harren, Hans Matter, Gerhard Hessler, Matthias Rarey, Christoph Grebner

J Chem Inf Model· February 2022

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Application of Deep Neural Network Models in Drug Discovery Programs.
Christoph Grebner, Hans Matter, Daniel Kofink, Jan Wenzel, Friedemann Schmidt, Gerhard Hessler

ChemMedChem· December 2021

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Artificial Intelligence in Compound Design.
Christoph Grebner, Hans Matter, Gerhard Hessler

Methods Mol Biol· November 2021

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The PROTACtable genome.
Melanie Schneider, Chris J Radoux, Andrew Hercules, David Ochoa, Ian Dunham, Gerhard Hessler

Nat Rev Drug Discov· October 2021

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A Solid Supported Membrane-Based Technology for Electrophysical Screening of BAT1-Modulating Compounds.
Carolin Gerbeth-Kreul, Antje Pommereau, Sven Ruf, John L Kane, Theresa Kuntzweiler, Gerhard Hessler

SLAS Discov· July 2021

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Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K Friedemann Schmidt, Stefan Güssregen

J Comput Aided Mol Des· April 2021

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Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks.
Hans Matter, Christian Buning, Dan Dragos Stefanescu, Sven Ruf, Gerhard Hessler

J Chem Inf Model· December 2020

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Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins.
Dan Sindhikara, Michael Wagner, Paraskevi Gkeka, Stefan Güssregen, Garima Tiwari, Gerhard Hessler

J Med Chem· October 2020

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Automated De Novo Design in Medicinal Chemistry: Which Types of Chemistry Does a Generative Neural Network Learn?
Christoph Grebner, Hans Matter, Alleyn T Plowright, Gerhard Hessler

J Med Chem· August 2020

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Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.
Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter

J Chem Inf Model· March 2020

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From identification to functional characterization of cyriotoxin-1a, an antinociceptive toxin from the spider Cyriopagopus schioedtei.
Tânia C Gonçalves, Evelyne Benoit, Michael Kurz, Laetitia Lucarain, Sophie Fouconnier, Gerhard Hessler

Br J Pharmacol· May 2019

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Peptide Optimization at the Drug Discovery-Development Interface: Tailoring of Physicochemical Properties Toward Specific Formulation Requirements.
Andreas Evers, Stefania Pfeiffer-Marek, Martin Bossart, Christoph Heubel, Ursula Stock, Gerhard Hessler

J Pharm Sci· April 2019

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The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein-Carbohydrate Recognition.
Anatoly M Ruvinsky, Ishita Aloni, Daniel Cappel, Chris Higgs, Kyle Marshall, Gerhard Hessler

ChemMedChem· December 2018

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Artificial Intelligence in Drug Design.
Gerhard Hessler, Karl-Heinz Baringhaus

Molecules· October 2018

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The hpCADD NDDO Hamiltonian: Parametrization.
Heike B Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler

J Chem Inf Model· August 2017

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