PTML Knowledge-Based System for Multi-Output Prediction of Anti-Melanoma Compounds

Defining the target proteins of new anti-melanoma compounds is a crucial task in Medicinal Chemistry. In this sense, chemists carry out preclinical assays with a high number of combinations of experimental conditions (cj). In fact, ChEMBL database contains outcomes of 327480 different anti-melanoma activity preclinical assays for 1031 different chemical compounds (317,6 assays per compound). These assays cover different combinations of c_j of biological activity parameters (c₀), proteins (c₁), drug targets (c₂), cells (c₃) and 5 organisms of assay (c₄) and/or organisms of the target (c₄), etc. In this work, we report a PTML for this data set with high Specificity and Sensitivity .