We can combine experimental techniques like Flow Cytometry Analysis (FCA) with Chemoinformatics
methods to predict the complex networks of interactions between organic compounds and targets in the
immune system. In this work, we determined experimentally the values of EC50 = 17.82 µg/mL and Cytotoxicity
= 20.6 % for the anti-microbial / anti-parasite drug Dermofural over Balb/C CD9 lymphocytes using flow
cytometry. After that, we developed a new Perturbation-theory model for Drug-Cell Target Interactome in
Lymphocytes based on dispersion-polarization moments of drug structure. The models correctly classifies
34591 out of 42715 (Accuracy = 80.9%) cases of perturbations in assay endpoints of 11492 drugs (including
both train and validation series). Each endpoint correspond to one out of 2616 assays, 38 molecular and cellular
targets, 77 standard type measures, in four possible (human and rodents).
Keywords: Electronic charge, Atomic Polarizability, Dipole Moment, Spectral moments, Perturbation theory, Complex networks, ChEMBL,
Drug immunotoxicity, Flow cytometry, CD19 Lymphocytes.
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