Scaffold-constrained molecular generation

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Scaffold-constrained molecular generation

15 September 2020

Maxime Langevin

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Papers citing "Scaffold-constrained molecular generation"

12 / 12 papers shown

Title
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 123 1 0 03 Nov 2024
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning Yibo Li Jianxing Hu Yanxing Wang Jielong Zhou L. Zhang Zhenming Liu 67 94 0 20 Aug 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 76 328 0 11 Mar 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 259 653 0 29 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 112 711 0 22 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 94 542 0 19 Oct 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 177 928 0 30 May 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,369 0 12 Feb 2018
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 88 1,031 0 29 Nov 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 128 1,016 0 25 Apr 2017
Computer Assisted Composition with Recurrent Neural Networks Christian J. Walder Dongwoo Kim 34 7 0 01 Dec 2016
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 171 2,939 0 07 Oct 2016