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Beware of the generic machine learning-based scoring functions in structure-based virtual screening.
Chao Shen
Ye Hu
Zhe Wang
Xujun Zhang
Jinping Pang
Gaoang Wang
Haiyang Zhong
Lei Xu
Dong-Sheng Cao
Tingjun Hou
Published in:
Briefings Bioinform. (2021)
Keyphrases
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machine learning
scoring functions
scoring function
virtual screening
decision trees
drug discovery
similarity searching
learning algorithm
feature selection
training data
chemical structures
data mining
social networks
high dimensional
probabilistic model
supervised learning