Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns† †The authors declare no competing interests. ‡ ‡Electronic supplementary information (ESI) available: Pipeline Pilot protocols, xls file with the output of the Pipeline Pilot protocols, KNIME workflows, and supplementary figures showing the Pipeline Pilot protocols. See DOI: 10.1039/c6md00065g Click here for additional data file.
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چکیده
Supplementary Figure 1: Pipeline Pilot implementation of Protocol 1. The workflow consists of two data streams. In data stream 1, starting from a compound URI list, the data is retrieved using the Compound Pharmacology: List and Target Classification API calls. The target classification, the target and compound data are written respectively in the data caches 3, 2 and 1. In data stream two the data is in step 2 joined in reversed order starting from the target classification and joining on target URI and compound URIs. An unmerged output is produced in step 3. In step 4 basic aggregation statistics, and the unique activities, targets and compounds are computed. In step 4, the output is generated (merged by target classification). Supplementary Figure 2: Pipeline Pilot implementation of Protocol 5: correlation robot. In data stream 1-step 1, all kinases are retrieved from the ChEMBL target classification tree
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