Revolutionizing AI in drug discovery via innovative molecular representation paradigms

Project Information

ReMINDER

Grant agreement ID: 101077879

DOI

10.3030/101077879

EC signature date 8 December 2022

Start date 1 January 2023

End date 31 December 2027

Funded under

• European Research Council (ERC)

Total cost

€ 1 494 006,25

EU contribution

€ 1 494 006,00

Coordinated by

TECHNISCHE UNIVERSITEIT EINDHOVEN
Netherlands

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (5)

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Author(s): Emanuele Criscuolo; Rıza Özçelik; Derek van Tilborg; Francesca Grisoni
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: Cambridge Open Engage
DOI: 10.26434/CHEMRXIV-2024-RP81V

Going beyond SMILES enumeration for generative deep learning in low data regimes

Author(s): Helena Brinkmann, Antoine Argante, Hugo ter Steege, Francesca Grisoni
Published in: ChemRxiv, 2025, ISSN 2573-2293
Publisher: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2025-fdnnq

Scaffold Hopping with Generative Reinforcement Learning

Author(s): Luke Rossen, Finton Sirockin, Nadine Schneider, Francesca Grisoni
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2024-gd3j4

Integrating Genetic Algorithms and Language Models for Enhanced Enzyme Design

Author(s): Yves Gaetan Nana Teukam; Federico Zipoli; Teodoro Laino; Emanuele Criscuolo; Francesca Grisoni; Matteo Manica
Published in: Briefings in Bioinformatics, 2024, ISSN 1477-4054
Publisher: Oxford Academic
DOI: 10.1093/bib/bbae675

Traversing chemical space with active deep learning for low-data drug discovery

Author(s): Derek van Tilborg; Francesca Grisoni
Published in: Nature Computational Science, 2024, ISSN 2662-8457
Publisher: Springer Nature
DOI: 10.1038/s43588-024-00697-2