De Novo Molecular Design by Combining Deep Autoencoder
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping Boris Sattarov, Igor Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexandre Varnek To cite this version: Boris Sattarov, Igor Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, et al.. De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. Journal of Chemical Information and Modeling, American Chemical Society, 2018, 59 (3), pp.1182-1196. 10.1021/acs.jcim.8b00751. hal-02346951 HAL Id: hal-02346951 https://hal.archives-ouvertes.fr/hal-02346951 Submitted on 13 Nov 2020 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping Boris Sattarov a, Igor I. Baskin b, Dragos Horvath a, Gilles Marcou a, Esben Jannik Bjerrum c, Alexandre Varnek a* a Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France b Faculty of Physics, M.V. Lomonosov Moscow State University, Leninskie Gory, Moscow 19991, Russia c Wildcard Pharmaceutical Consulting, Zeaborg Science Center, Frødings Allé 41, 2860 Søborg, Denmark 1.
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