The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning
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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
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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
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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
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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
Nature Communications
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Author(s):
Rıza Özçelik; Sarah de Ruiter; Emanuele Criscuolo; Francesca Grisoni
Published in:
Nature Communications, 2024, ISSN 2041-1723
Publisher:
Springer Nature
DOI:
10.1038/S41467-024-50469-9
Traversing chemical space with active deep learning for low-data drug discovery
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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
