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

Autor: Moret M; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland., Pachon Angona I; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland., Cotos L; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland., Yan S; University of Zurich, University Children's Hospital, Children's Research Center, Pediatric Molecular Neuro-Oncology Research, Lengghalde 5, 8008, Zurich, Switzerland., Atz K; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland., Brunner C; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland., Baumgartner M; University of Zurich, University Children's Hospital, Children's Research Center, Pediatric Molecular Neuro-Oncology Research, Lengghalde 5, 8008, Zurich, Switzerland., Grisoni F; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland. f.grisoni@tue.nl.; Eindhoven University of Technology, Institute for Complex Molecular Systems and Eindhoven Artificial Intelligence Systems Institute, Department of Biomedical Engineering, Groene Loper 7, 5612AZ, Eindhoven, The Netherlands. f.grisoni@tue.nl.; Center for 393 Living Technologies, Alliance TU/e, WUR, UU, UMC 394 Utrecht, Utrecht, 3584 CB, The Netherlands. f.grisoni@tue.nl., Schneider G; ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland. gisbert@ethz.ch.; ETH Singapore SEC Ltd, 1 CREATE Way, #06-01 CREATE Tower, Singapore, 138602, Singapore. gisbert@ethz.ch.

Publikováno v: Nature communications [Nat Commun] 2023 Jan 07; Vol. 14 (1), pp. 114. Date of Electronic Publication: 2023 Jan 07.

A systematic review of deep learning chemical language models in recent era.

Autor: Flores-Hernandez, Hector¹ (AUTHOR), Martinez-Ledesma, Emmanuel^2,3 (AUTHOR) juanemmanuel@tec.mx

Publikováno v: Journal of Cheminformatics. 11/18/2024, Vol. 16 Issue 1, p1-25. 25p.

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