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. 2021 Jul 28;61(9):4156–4172. doi: 10.1021/acs.jcim.0c00993

Figure 7.

Figure 7

Functional and structural clusters of top true positive pairs for our NCI/NIH/GSK high-confidence set. (A) Distribution of 10 functional clusters generated by the K-means clustering algorithm using our chemical–genetic interaction profiles. (B,C) Contribution of these functional clusters to the top true positive pairs retrieved by (B) our machine learning model and (C) our best structural similarity measure (ASP/Braun-Blanquet). (D) Distribution of 10 structural clusters generated by the K-medoids clustering algorithm using ASP fingerprints. (E,F) Contribution of these structural clusters to the top true positive pairs introduced by (E) our machine learning model and (F) our best structural similarity measure.