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Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization

Angewandte Chemie (International ed.), 2014-04, Vol.53 (16), p.4244-4248

International ed. in English, 2014

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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)

Journal of medicinal chemistry, 2018-08, Vol.61 (15), p.6501-6517

2018

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Revealing the macromolecular targets of complex natural products

Nature chemistry, 2014-12, Vol.6 (12), p.1072

2014

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Understanding Molecular Drivers of Melanin Binding To Support Rational Design of Small Molecule Ophthalmic Drugs

Journal of medicinal chemistry, 2018-11, Vol.61 (22), p.10106-10115

2018

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Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

Molecular informatics, 2013-02, Vol.32 (2), p.133-138

2013

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Voyages to the (un)known: adaptive design of bioactive compounds

Trends in biotechnology (Regular ed.), 2009-01, Vol.27 (1), p.18-26

2009

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Machine learning estimates of natural product conformational energies

PLoS computational biology, 2014-01, Vol.10 (1), p.e1003400-e1003400

2014

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Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

Journal of molecular graphics & modelling, 2012-04, Vol.34, p.108-117

2012

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Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

Angewandte Chemie (International ed.), 2014-01, Vol.53 (2), p.582-585

International ed. in English, 2014

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Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces

Molecular informatics, 2022-08, Vol.41 (8), p.e2100321-n/a

2022

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Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors

Future medicinal chemistry, 2011-03, Vol.3 (4), p.415

2011

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A Machine Learning Framework to Improve Rat Clearance Predictions and Inform Physiologically Based Pharmacokinetic Modeling

Molecular pharmaceutics, 2023-10, Vol.20 (10), p.5052-5065

2023

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Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning

Chimia, 2021-02, Vol.75 (1-2), p.105

2021

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Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library

Pharmaceuticals (Basel, Switzerland), 2011-09, Vol.4 (9), p.1236-1247

2011

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Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands

Angewandte Chemie (International ed.), 2015-01, Vol.54 (5), p.1551-1555

2015

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Adaptive peptide design

Chimia, 2013-01, Vol.67 (12-13), p.859

2013

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Rationalizing Tight Ligand Binding through Cooperative Interaction Networks

Journal of chemical information and modeling, 2011-12, Vol.51 (12), p.3180-3198

2011

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A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios

Journal of computer-aided molecular design, 2022-10, Vol.36 (10), p.753-765

2022

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Selective and brain-penetrant HCN1 inhibitors reveal links between synaptic integration, cortical function, and working memory

Cell chemical biology, 2024-03, Vol.31 (3), p.577-592.e23

2024

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Discovery of a Novel Class of Survival Motor Neuron 2 Splicing Modifiers for the Treatment of Spinal Muscular Atrophy

Journal of medicinal chemistry, 2017-05, Vol.60 (10), p.4444-4457

2017

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Discovery of RO7185876, a Highly Potent γ-Secretase Modulator (GSM) as a Potential Treatment for Alzheimer’s Disease

ACS medicinal chemistry letters, 2020-06, Vol.11 (6), p.1257-1268

2020

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Inside Cover: Exploring the Structural Space of the Galectin‐1–Ligand Interaction (ChemBioChem 15/2017)

Chembiochem : a European journal of chemical biology, 2017-08, Vol.18 (15), p.1461-1461

2017

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Exploring the Structural Space of the Galectin‐1–Ligand Interaction

Chembiochem : a European journal of chemical biology, 2017-08, Vol.18 (15), p.1477-1481

2017

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Mehrdimensionales De-novo-Moleküldesign durch adaptive Fragmentauswahl

Angewandte Chemie, 2014-04, Vol.126 (16), p.4330-4334

2014

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Multidimensional De Novo Design Reveals 5‐HT 2B Receptor‐Selective Ligands

Angewandte Chemie (International ed.), 2015-01, Vol.54 (5), p.1551-1555

2015

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Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization

Discovery of Risdiplam, a Selective Survival of Motor Neuron‑2 (SMN2) Gene Splicing Modifier for the Treatment of Spinal Muscular Atrophy (SMA)

Revealing the macromolecular targets of complex natural products

Understanding Molecular Drivers of Melanin Binding To Support Rational Design of Small Molecule Ophthalmic Drugs

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

Voyages to the (un)known: adaptive design of bioactive compounds

Machine learning estimates of natural product conformational energies

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces

Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors

A Machine Learning Framework to Improve Rat Clearance Predictions and Inform Physiologically Based Pharmacokinetic Modeling

Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning

Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library

Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands

Adaptive peptide design

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks

A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios

Selective and brain-penetrant HCN1 inhibitors reveal links between synaptic integration, cortical function, and working memory

Discovery of a Novel Class of Survival Motor Neuron 2 Splicing Modifiers for the Treatment of Spinal Muscular Atrophy

Discovery of RO7185876, a Highly Potent γ-Secretase Modulator (GSM) as a Potential Treatment for Alzheimer’s Disease

Inside Cover: Exploring the Structural Space of the Galectin‐1–Ligand Interaction (ChemBioChem 15/2017)

Exploring the Structural Space of the Galectin‐1–Ligand Interaction

Mehrdimensionales De-novo-Moleküldesign durch adaptive Fragmentauswahl

Multidimensional De Novo Design Reveals 5‐HT 2B Receptor‐Selective Ligands

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