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Molecular Similarity Perception Based on Machine-Learning Models.
Gandini E, Marcou G, Bonachera F, Varnek A, Pieraccini S, Sironi M. Gandini E, et al. Among authors: bonachera f. Int J Mol Sci. 2022 May 30;23(11):6114. doi: 10.3390/ijms23116114. Int J Mol Sci. 2022. PMID: 35682792 Free PMC article.
Using self-organizing maps to accelerate similarity search.
Bonachera F, Marcou G, Kireeva N, Varnek A, Horvath D. Bonachera F, et al. Bioorg Med Chem. 2012 Sep 15;20(18):5396-409. doi: 10.1016/j.bmc.2012.04.024. Epub 2012 Apr 21. Bioorg Med Chem. 2012. PMID: 22595424
NP Navigator: A New Look at the Natural Product Chemical Space.
Zabolotna Y, Ertl P, Horvath D, Bonachera F, Marcou G, Varnek A. Zabolotna Y, et al. Among authors: bonachera f. Mol Inform. 2021 Sep;40(9):e2100068. doi: 10.1002/minf.202100068. Epub 2021 Jun 25. Mol Inform. 2021. PMID: 34170632
Toward in Silico Modeling of Dynamic Combinatorial Libraries.
Casciuc I, Osypenko A, Kozibroda B, Horvath D, Marcou G, Bonachera F, Varnek A, Lehn JM. Casciuc I, et al. Among authors: bonachera f. ACS Cent Sci. 2022 Jun 22;8(6):804-813. doi: 10.1021/acscentsci.2c00048. Epub 2022 May 27. ACS Cent Sci. 2022. PMID: 35756377 Free PMC article.
16 results