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The rise of deep learning in drug discovery.
Chen H, Engkvist O, Wang Y, Olivecrona M, Blaschke T. Chen H, et al. Among authors: blaschke t. Drug Discov Today. 2018 Jun;23(6):1241-1250. doi: 10.1016/j.drudis.2018.01.039. Epub 2018 Jan 31. Drug Discov Today. 2018. PMID: 29366762 Review.
Molecular de-novo design through deep reinforcement learning.
Olivecrona M, Blaschke T, Engkvist O, Chen H. Olivecrona M, et al. Among authors: blaschke t. J Cheminform. 2017 Sep 4;9(1):48. doi: 10.1186/s13321-017-0235-x. J Cheminform. 2017. PMID: 29086083 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: blaschke t. J Cheminform. 2019 Mar 12;11(1):20. doi: 10.1186/s13321-019-0341-z. J Cheminform. 2019. PMID: 30868314 Free PMC article.
REINVENT 2.0: An AI Tool for De Novo Drug Design.
Blaschke T, Arús-Pous J, Chen H, Margreitter C, Tyrchan C, Engkvist O, Papadopoulos K, Patronov A. Blaschke T, et al. J Chem Inf Model. 2020 Dec 28;60(12):5918-5922. doi: 10.1021/acs.jcim.0c00915. Epub 2020 Oct 29. J Chem Inf Model. 2020. PMID: 33118816
Prediction of Promiscuity Cliffs Using Machine Learning.
Blaschke T, Feldmann C, Bajorath J. Blaschke T, et al. Mol Inform. 2021 Jan;40(1):e2000196. doi: 10.1002/minf.202000196. Epub 2020 Sep 29. Mol Inform. 2021. PMID: 32881355 Free PMC article.
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