Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins

Table 3 Summary of the diverse experimental conditions reported in the dataset used to create the PTML-MLP model

^aThe codes refer to the diverse experimental conditions cj, which are combinations of the elements tp and ai ^bThe target proteins associated with mood disorders, namely norepinephrine transporter (NET) and serotonin transporter (SERT). ^cAssay information describing the combination of the columns “assay type” (first letter) and “bioassay ontology” (phrase between parentheses). Such columns were initially downloaded (together with the chemical and biological data) from the ChEMBL database and subsequently merged into column a.i. (assay information)

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