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Application of Generative Autoencoder in De Novo Molecular Design.
Blaschke T, Olivecrona M, Engkvist O, Bajorath J, Chen H. Blaschke T, et al. Among authors: engkvist o. Mol Inform. 2018 Jan;37(1-2):1700123. doi: 10.1002/minf.201700123. Epub 2017 Dec 13. Mol Inform. 2018. PMID: 29235269 Free PMC article.
Ligand-based target prediction with signature fingerprints.
Alvarsson J, Eklund M, Engkvist O, Spjuth O, Carlsson L, Wikberg JE, Noeske T. Alvarsson J, et al. Among authors: engkvist o. J Chem Inf Model. 2014 Oct 27;54(10):2647-53. doi: 10.1021/ci500361u. Epub 2014 Oct 3. J Chem Inf Model. 2014. PMID: 25230336
Molecular de-novo design through deep reinforcement learning.
Olivecrona M, Blaschke T, Engkvist O, Chen H. Olivecrona M, et al. Among authors: engkvist o. J Cheminform. 2017 Sep 4;9(1):48. doi: 10.1186/s13321-017-0235-x. J Cheminform. 2017. PMID: 29086083 Free PMC article.
Small molecule inducers of ABCA1 and apoE that act through indirect activation of the LXR pathway.
Fan J, Zhao RQ, Parro C, Zhao W, Chou HY, Robert J, Deeb TZ, Raynoschek C, Barichievy S, Engkvist O, Maresca M, Hicks R, Meuller J, Moss SJ, Brandon NJ, Wood MW, Kulic I, Wellington CL. Fan J, et al. Among authors: engkvist o. J Lipid Res. 2018 May;59(5):830-842. doi: 10.1194/jlr.M081851. Epub 2018 Mar 21. J Lipid Res. 2018. PMID: 29563219 Free PMC article.
High-content phenotypic assay for proliferation of human iPSC-derived cardiomyocytes identifies L-type calcium channels as targets.
Woo LA, Tkachenko S, Ding M, Plowright AT, Engkvist O, Andersson H, Drowley L, Barrett I, Firth M, Akerblad P, Wolf MJ, Bekiranov S, Brautigan DL, Wang QD, Saucerman JJ. Woo LA, et al. Among authors: engkvist o. J Mol Cell Cardiol. 2019 Feb;127:204-214. doi: 10.1016/j.yjmcc.2018.12.015. Epub 2018 Dec 28. J Mol Cell Cardiol. 2019. PMID: 30597148 Free PMC article.
Exploring the GDB-13 chemical space using deep generative models.
Arús-Pous J, Blaschke T, Ulander S, Reymond JL, Chen H, Engkvist O. Arús-Pous J, et al. Among authors: engkvist o. J Cheminform. 2019 Mar 12;11(1):20. doi: 10.1186/s13321-019-0341-z. J Cheminform. 2019. PMID: 30868314 Free PMC article.
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