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Searching for novel molecules with desired chemical properties is crucial in drug discovery.
Equation of state calculations by fast computing machines
Nicholas Metropolis, Arianna W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller, and Edward Teller · 1953
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Simulated Annealing: Theory and Applications
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Gsk3 inhibitors show benefits in an alzheimer’s disease (ad) model of neurodegeneration but adverse effects in control animals
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W. Paszkowicz · 2009
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Fragment based drug design: from experimental to computational approaches
Ashutosh Kumar, A Voet, and K. Y. J Zhang · 2012
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Multi-objective optimization methods in de novo drug design
C. A. Nicolaou, C. Kannas, and Erika Loizidou · 2012
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Tau protein kinases: Involvement in alzheimer’s disease
Ludovic Martin, Xenia Latypova, Cornelia M. Wilson, Amandine Magnaudeix, Marie-Laure Perrin, Catherine Yardin, and Faraj Terro · 2013
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Pavel G. Polishchuk, Timur I. Madzhidov, and Alexandre Varnek · 2013
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Diederik P. Kingma and Jimmy Ba · 2015
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Guiding deep molecular optimization with genetic exploration
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Nicola De Cao and Thomas Kipf · 2018
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Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer Nansean Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan Prescott Adams, and Alan Aspuru-Guzik · 2018
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Composing molecules with multiple property constraints
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Hierarchical generation of molecular graphs using structural motifs
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Unsupervised paraphrasing by simulated annealing
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Augmenting genetic algorithms with deep neural networks for exploring the chemical space
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Generative models for automatic chemical design
Daniel Schwalbe-Koda and Rafael Gómez-Bombarelli · 2020
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Graphaf: a flow-based autoregressive model for molecular graph generation
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