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Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning.
Ohio supercomputer center, 1987
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Regine S Bohacek, Colin McMartin, and Wayne C Guida · 1996
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Tom L Blundell · 1996
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Alireza Makhzani, Jonathon Shlens, Navdeep Jaitly, Ian Goodfellow, and Brendan Frey · 2015
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Yuanqi Du, Tianfan Fu, Jimeng Sun, and Shengchao Liu · 2022
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Three-dimensional convolutional neural networks and a cross-docked data set for structure-based drug design
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