PTML Knowledge-Based System for Multi-Output Prediction of Anti-Melanoma Compounds
Jose Cordero Cortes · Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition · 2018
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 cj 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 .