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Figure 5 | Journal of Cheminformatics

Figure 5

From: Mining collections of compounds with Screening Assistant 2

Figure 5

PCA projections of the Chembridge (black dots) and AMRI (red dots) libraries. The first reduced space (A) has been computed within SA2 on the entire kinase database using the CDK BCUT descriptors which were computed upon import. The second reduced space (B) is the DRCS-MOE2D space which is already available in new SA2 databases, and for which descriptor values were imported. The contour shown in black encompasses the densest region spanned by HTS compounds (see [44] for details).

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