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Fig. 10 | Journal of Cheminformatics

Fig. 10

From: Target prediction utilising negative bioactivity data covering large chemical space

Fig. 10

Flow chart for PubChem inactives retrieval. The process involves translating from the UniProt target name, to the Gene ID (GID) and (potentially) a Protein ID (PID), to identify BioAssay ID’s (AID) with annotated inactive Compound ID’s (CID). The “PUBCHEM ACTIVITY OUTCOME” field, completed by the publishing author or an equivalent expert in the field, is used to identify inactive compounds. EUtils is used to extract all assays and respective bioactivity outcome annotations to obtain chemicals declared to be “inactive” against a given target from an assay. PubChem PUG REST is used for the subsequent batch translation of CID’s to SMILES

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