Publications

Peer-reviewed publications (selected)

Grisoni F, Huisman BJ, Button AL, Moret M, Atz K, Merk D, Schneider G. (2021). Combining generative artificial intelligence and on-chip synthesis for de novo drug design. Science advances 7 , e3338. DOI: 10.1126/sciadv.abg3338t

Moret M, Helmstädter M, Grisoni F, Schneider G, Merk D (2021). Beam search for automated design and scoring of novel ROR ligands with machine intelligence. Angewandte Chemie International Edition 60, 19477. DOI: 10.1002/anie.202104405

Moret M, Grisoni F, Katzberger P, Schneider G (2021). Perplexity-based molecule ranking and bias estimation of chemical language models. ChemRxiv, under review.

Moret M, Grisoni F, Brunner C, Schneider G (2021). Leveraging molecular structure and bioactivity with chemical language models for drug design. ChemRxiv, under review.

Preprints (under review)

Grisoni F, Huisman BJ, Button AL, Moret M, Atz K, Merk D, Schneider G. (2021). Combining generative artificial intelligence and on-chip synthesis for de novo drug design. Science advances 7 , e3338. DOI: 10.1126/sciadv.abg3338t

Moret M, Helmstädter M, Grisoni F, Schneider G, Merk D (2021). Beam search for automated design and scoring of novel ROR ligands with machine intelligence. Angewandte Chemie International Edition 60, 19477. DOI: 10.1002/anie.202104405

Moret M, Grisoni F, Katzberger P, Schneider G (2021). Perplexity-based molecule ranking and bias estimation of chemical language models. ChemRxiv, under review.

Moret M, Grisoni F, Brunner C, Schneider G (2021). Leveraging molecular structure and bioactivity with chemical language models for drug design. ChemRxiv, under review.

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