De Novo Design of Nurr1 Agonists via Fragment-Augmented Generative Deep Learning in Low-Data Regime

Leveraging molecular structure and bioactivity with chemical language models for de novo drug design

(2023) Michael Moret et al.   Nature Communications

Chemical language models for de novo drug design: Challenges and opportunities

(2023) Francesca Grisoni   CURRENT OPINION IN STRUCTURAL BIOLOGY

Development of a Potent Nurr1 Agonist Tool for In Vivo Applications

(2023) Jan Vietor et al.   Journal of Medicinal Chemistry

Nurr1 Modulation Mediates Neuroprotective Effects of Statins

(2022) Sabine Willems et al.   Advanced Science

Medicinal Chemistry and Chemical Biology of Nurr1 Modulators: An Emerging Strategy in Neurodegeneration

(2022) Sabine Willems et al.   JOURNAL OF MEDICINAL CHEMISTRY

Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence**

(2021) Michael Moret et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thiophene-benzothiadiazole based donor–acceptor–donor (D-A-D) bolaamphiphiles, self-assembly and photophysical properties

(2021) Qing Chang et al.   SUPRAMOLECULAR CHEMISTRY

The orphan nuclear receptor Nurr1 is responsive to non-steroidal anti-inflammatory drugs

(2020) Sabine Willems et al.   Communications Chemistry

Applications of Deep Learning in Molecule Generation and Molecular Property Prediction

(2020) W. Patrick Walters et al.   ACCOUNTS OF CHEMICAL RESEARCH

Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

(2019) Mahendra Awale et al.   Journal of Chemical Information and Modeling

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

(2018) Daniel Merk et al.   Molecular Informatics

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Application of Generative Autoencoder in De Novo Molecular Design

(2017) Thomas Blaschke et al.   Molecular Informatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

(2012) Markus Hartenfeller et al.   PLoS Computational Biology