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Table S1. Structures (in SMILE format) and bioactivities of 282 Btk inhibitors used for the SVM model training.

Table S2. Structures (in SMILE format) and bioactivities of 60 Btk inhibitors and 62 non-inhibitors used to construct the test set TS1 for the SVM model validation.

Table S3. Structures (in SMILE format) and bioactivities of 28 Btk inhibitors used to construct the test set TS3 for the evaluation of performances of various virtual screening methods, together with their predicted categories (by the established SVM model) and their fitness values (calculated in the PB-VS).

Table S4. Chemical structures of the top 39 compounds obtained in the virtual screening using the multistep VS method, together with their predicted biological activity with Hypo4.

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