Gerhard Heßler

Exploration and validation of large language models as tools for molecular optimization

Christoph Grebner, Alejandro Corrochano-Navarro, Christian Buning, Hans Matter et autres

Large Language Models (LLMs) are transforming the process of drug discovery through their ability to operate on chemical data, generate novel chemical structures, and enable natural language interaction between human experts and computational tools. A key question is how to effectively integrate …

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Tearing Down Scientific Boundaries: Frontiers in Medicinal Chemistry 2026

Pascal Heitel, Philipp Barbie, Alessia Gambardella, Marta Pinto et autres

The Frontiers in Medicinal Chemistry (FiMC) was held in Münster from March 24 th to 27 th as the largest international Medicinal Chemistry conference in Germany. Welcoming more than 240 participants from around 20 countries, it was a vibrant conference, celebrating the …

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Cover Feature: Nonstandard Factor VIIa Binding Mode Reveals S1 Pocket Plasticity in Trypsin‐Like Proteases (ChemMedChem 3/2026)

Laura A. Tesmer, Hans Peter Matter, Otmar Klingler, Manfred Schudok et autres

Depicted on the cover is the discovery of a collapsed S1 pocket conformation in Factor VIIa induced by an oxazole based inhibitor. The magnified view shows how ligand binding remodels the active site and displaces the 215–217 loop, creating an inactive conformation. …

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HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment

Inass Soukarieh, Gerhard Heßler, Hervé Minoux, Marcel Mohr et autres

Mathematical modeling in systems toxicology enables a comprehensive understanding of the effects of pharmaceutical substances on cardiac health. However, the complexity of these models limits their widespread application in early drug discovery. In this article, we introduce a novel approach to solving …

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Nonstandard Factor VIIa Binding Mode Reveals S1 Pocket Plasticity in Trypsin‐Like Proteases

Laura A. Tesmer, Hans Peter Matter, Otmar Klingler, Manfred Schudok et autres

Factor VIIa (FVIIa) catalyzes the first step of the blood coagulation cascade. The expected wide therapeutic window between antithrombotic efficacy and bleeding risk makes FVIIa an attractive drug target. However, no FVIIa inhibitors have reached the market so far, mostly due to …

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Upgrading Reliability in Molecular Property Prediction by Robust Quantification of Uncertainty from Machine Learning Models

Alexander Kötter, Kanishka Singh, Hans Peter Matter, Gerhard Heßler et autres

Reliable methods to quantify the predictive uncertainty of machine learning (ML) models can significantly increase the impact of molecular property prediction and are routinely used in applications like active learning and ML-guided property optimization. Poor predictive accuracy of ML models is often …

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A Warm Welcome to MedChem: The Frontiers in Medicinal Chemistry 2025

Matthias Schiedel, Marta Teixeira Pinto, Andrea Unzue Lopez, Philipp Barbie et autres

The Frontiers in Medicinal Chemistry (FiMC), which represents the largest international Medicinal Chemistry conference in Germany, took place from April 1st to 4th, 2025, in Erlangen. The conference was a great success, bringing together more than 200 participants from around 20 countries. …

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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 W. Helms et autres

To increase the chemical space around the well-known GalNAc-ligand as ASGPR-binder, a high-throughput screening campaign was performed, testing approximately 550,000 compounds. After evaluation of the potential screening hits, only one compound, which showed high similarity with guanosine nucleosides, was chosen for further …

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Multi‐target Peptides for the Treatment of Metabolic Diseases

Martin Bossart, Gerhard Heßler

Peptides have proven to be an effective modality for combining different modes of action. Examples of the two main strategies are described based on glucagon (GCG)-like peptide-1 (GLP-1) receptor (GLP-1R) agonist combinations in the context of type 2 diabetes (T2D) and obesity. …

We are MedChem: The Frontiers in Medicinal Chemistry 2024

Matthias Schiedel, Philipp Barbie, Felix Pape, Marta Teixeira Pinto et autres

Abstract The Frontiers in Medicinal Chemistry (FiMC) is the largest international Medicinal Chemistry conference in Germany and took place from March 17th to 20th 2024 in Munich. Co‐organized by the Division of Medicinal Chemistry of the German Chemical Society (Gesellschaft Deutscher Chemiker; …

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HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment

Inass Soukarieh, Gerhard Heßler, Hervé Minoux, Marcel Mohr et autres

Mathematical modeling in systems toxicology enables a comprehensive understanding of the effects of pharmaceutical substances on cardiac health. However, the complexity of these models limits their widespread application in early drug discovery. In this paper, we introduce a novel approach to solving …

Many-Shot In-Context Learning for Molecular Inverse Design

Saeed Moayedpour, Alejandro Corrochano-Navarro, Faryad Sahneh, Shahriar Noroozizadeh et autres

Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL capabilities for molecular inverse design and lead optimization. …