Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

• Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design

  2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  15

  citations
• Quantum-Machine-Assisted Drug Discovery: Survey and Perspective

  2024 Preprints.org preprint Computer Science Computational Drug Discovery Methods Open access

  7

  citations
• Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

  2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• When Data Are Lacking: Physics-Based Inverse Design of Biopolymers Interacting with Complex, Fluid Phases

  2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  10

  citations
• Artificial intelligence for natural product drug discovery

  2023 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access

  454

  citations
• DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

  2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  91

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  38

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Graph Machine Learning for Design of High-Octane Fuels

  2022 RWTH Publications (RWTH Aachen) preprint Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Computational Approaches for De Novo Drug Design: Past, Present, and Future

  2020 Methods in molecular biology book-chapter Computer Science Computational Drug Discovery Methods

  64

  citations
• NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany

  2020 Research Ideas and Outcomes article Computer Science Research Data Management Practices Open access

  48

  citations

12 results