Publications by authors named "Michael Reutlinger"

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Leveraging machine learning predicted confidence for boosting assay submission and decision-making efficiencies.
Davide Bassani, Michael Reutlinger, Holger Fischer

Eur J Med Chem· November 2025

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Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization.
David F Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T Müller, Andreas Tosstorff, Michael Reutlinger

Nat Commun· November 2025

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Discovery of ATP competitive PDHK1/2 dual inhibitors.
Hongtao Xu, Dong Ding, Xingchun Han, Kun Miao, Chungen Liang, Michael Reutlinger

Bioorg Med Chem Lett· July 2025

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Machine Learning-Assisted Iterative Screening for Efficient Detection of Drug Discovery Starting Points.
Alex T Müller, Markus Hierl, Dominik Heer, Paul Westwood, Philippe Hartz, Michael Reutlinger

J Med Chem· July 2025

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Multitask Deep Learning Models of Combined Industrial Absorption, Distribution, Metabolism, and Excretion Datasets to Improve Generalization.
Joseph A Napoli, Michael Reutlinger, Patricia Brandl, Wenyi Wang, Jérôme Hert

Mol Pharm· April 2025

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Best of both worlds: An expansion of the state of the art pK model with data from three industrial partners.
Robert Fraczkiewicz, Huy Quoc Nguyen, Newton Wu, Nina Kausch-Busies, Sergio Grimbs, Michael Reutlinger

Mol Inform· October 2024

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Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry.
Kenneth Atz, David F Nippa, Alex T Müller, Vera Jost, Andrea Anelli, Michael Reutlinger

RSC Med Chem· July 2024

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Selective and brain-penetrant HCN1 inhibitors reveal links between synaptic integration, cortical function, and working memory.
Eva Harde, Markus Hierl, Michael Weber, David Waiz, Roger Wyler, Michael Reutlinger

Cell Chem Biol· March 2024

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A Machine Learning Framework to Improve Rat Clearance Predictions and Inform Physiologically Based Pharmacokinetic Modeling.
Andrea Andrews-Morger, Michael Reutlinger, Neil Parrott, Andrés Olivares-Morales

Mol Pharm· October 2023

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A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Andreas Tosstorff, Markus G Rudolph, Jason C Cole, Michael Reutlinger, Christian Kramer

J Comput Aided Mol Des· October 2022

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Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces.
Fabio Broccatelli, Richard Trager, Michael Reutlinger, George Karypis, Mufei Li

Mol Inform· August 2022

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Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning.
Laura Guasch, Michael Reutlinger, Daniel Stoffler, Moreno Wichert

Chimia (Aarau)· February 2021

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Discovery of RO7185876, a Highly Potent γ-Secretase Modulator (GSM) as a Potential Treatment for Alzheimer's Disease.
Hasane Ratni, Andre Alker, Bjoern Bartels, Caterina Bissantz, Weichun Chen, Michael Reutlinger

ACS Med Chem Lett· June 2020

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Understanding Molecular Drivers of Melanin Binding To Support Rational Design of Small Molecule Ophthalmic Drugs.
Paulina Jakubiak, Michael Reutlinger, Patrizio Mattei, Franz Schuler, Arto Urtti

J Med Chem· November 2018

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Discovery of Risdiplam, a Selective Survival of Motor Neuron-2 ( SMN2) Gene Splicing Modifier for the Treatment of Spinal Muscular Atrophy (SMA).
Hasane Ratni, Martin Ebeling, John Baird, Stefanie Bendels, Johan Bylund, Michael Reutlinger

J Med Chem· August 2018

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Exploring the Structural Space of the Galectin-1-Ligand Interaction.
Nadja Bertleff-Zieschang, Julian Bechold, Clemens Grimm, Michael Reutlinger, Petra Schneider

Chembiochem· August 2017

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Discovery of a Novel Class of Survival Motor Neuron 2 Splicing Modifiers for the Treatment of Spinal Muscular Atrophy.
Emmanuel Pinard, Luke Green, Michael Reutlinger, Marla Weetall, Nikolai A Naryshkin

J Med Chem· May 2017

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Designing Multi-target Compound Libraries with Gaussian Process Models.
Michael Bieler, Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Jan M Kriegl

Mol Inform· May 2016

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Multidimensional de novo design reveals 5-HT2B receptor-selective ligands.
Tiago Rodrigues, Nadine Hauser, Daniel Reker, Michael Reutlinger, Tiffany Wunderlin

Angew Chem Int Ed Engl· January 2015

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Revealing the macromolecular targets of complex natural products.
Daniel Reker, Anna M Perna, Tiago Rodrigues, Petra Schneider, Michael Reutlinger

Nat Chem· December 2014

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Multi-objective molecular de novo design by adaptive fragment prioritization.
Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Gisbert Schneider

Angew Chem Int Ed Engl· April 2014

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Combinatorial chemistry by ant colony optimization.
Jan A Hiss, Michael Reutlinger, Christian P Koch, Anna M Perna, Petra Schneider

Future Med Chem· March 2014

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Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands.
Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Gisbert Schneider

Angew Chem Int Ed Engl· January 2014

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Machine learning estimates of natural product conformational energies.
Matthias Rupp, Matthias R Bauer, Rainer Wilcken, Andreas Lange, Michael Reutlinger

PLoS Comput Biol· January 2014

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Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.
Michael Reutlinger, Christian P Koch, Daniel Reker, Nickolay Todoroff, Petra Schneider

Mol Inform· February 2013

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