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Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening.
Zixuan Cang
Lin Mu
Guo-Wei Wei
Published in:
PLoS Comput. Biol. (2018)
Keyphrases
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machine learning
virtual screening
chemical structures
drug discovery
machine learning methods
similarity searching
learning algorithm
knowledge discovery
high throughput
decision trees
supervised learning
binding sites
chemical compounds
data analysis
scoring function
data structure
similarity measure