Part I - Theoretical conceptions.- Fundamentals of mathematical modeling of chemicals through QSPR/QSAR.- Molecular descriptors in QSPR/QSAR modeling.- Application of SMILES to cheminformatics and generation of optimum SMILES descriptors using CORAL software.- Part II - SMILES based descriptors.- All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization.- SMILES based bioactivity descriptors to model the anti-Dengue virus activity: A case study.- Part III - SMILES for QSPR/QSAR with optimal descriptors.- QSPR models for prediction of redox potentials using optimal descriptors.- Building up QSPR for polymers endpoints by using SMILES-based optimal descriptors.- Part IV - Quasi-SMILES for QSPR/QSAR.- Quasi-SMILES based QSPR/QSAR modeling.- Quasi-SMILES Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites.- On the possibility to build up the QSAR model of different kinds of inhibitory activity for a large list of Human Intestinal Transporter using quasi-SMILES.- Quasi-SMILES as a tool for peptide QSAR modelling.- Part V - SMILES and quasi-SMILES for QSPR/QSAR.- SMILES and quasi-SMILES descriptors in QSAR/QSPR modeling of diverse materials properties in safety and environment application.- SMILES and quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties.- Part VI - Possible ways of nano-QSPR/nano-QSAR evolution.- The CORAL software as a tool to develop models for nanomaterials’ endpoints.- Employing Quasi-SMILES notation in development of nano-QSPR models for nanofluids.- Part VII - Possible ways of QSPR/QSAR evolution in the future.- On complementary approaches of assessing the predictive potential of QSPR/QSAR-models.- CORAL: Predictions of Quality of Rice based on Retention index using a combination of Correlation intensity index and Consensus modelling.