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. 2020 May 20;12:35. doi: 10.1186/s13321-020-00439-2

Fig. 5.

Fig. 5

Chemical space coverage by ES and HS training set compounds. 3000 ES and 3000 HS compounds were randomly selected from the training set and each compound was encoded by 1024 bits long ECFP4 fingerprint. The dimensionality of the input space was reduced by SVD to 500 components that explain 85% of the variance in the data