Alternative cancer therapy through modeling pteridines photosensitizer quantum yield singlet oxygen production using swarm-based support vector regression and extreme learning machine

Photodynamic cancer therapy circumvents the major side effects associated with the conventional cancer treatment methods, such as chemotherapy, surgery and exposure to radiation. Experimental measurement of photosensitizer quantum yield (PQY) singlet production of oxygen through either sensitive laser spectroscopy or luminescence detection at the wavelength of 1270 nm is costly; time consuming and intensive while unreliability of chemical traps experimental approach is of serious concern. Quantitative structure–activity relationship (QSAR) computational method proposed in the literature for computing PQY of singlet oxygen production has characteristics deviation from the measured values. PQY singlet oxygen production of twenty-nine pteridines photosensitizer compounds is modeled and predicted in this present contribution using extreme learning machine (ELM) and support vector regression (SVR) with hybridized particle swarm optimization (PSO) method for ensuring combinatory parameter selection. The performances of the developed SVR-PSO computational method are assessed using mean absolute error (MAE), correlation coefficient (CC), root mean square error (RMSE) and mean absolute percentage deviation (MAPD). The developed SVR-PSO model outperforms QSAR (2016) model with performance superiority of 34.78%, 3.65%, 17.64% and 42.16% on the basis of RMSE, CC, MAE and MAPD performance measuring parameters, respectively. The developed ELM-SINE (with sine activation function) and ELM-SIG (with sigmoid activation function) respectively outperform the existing QSAR (2016) model with improvement of 6.54% and 4.70% using R-squared metric. The demonstrated outstanding performance of the present predictive models is immensely meritorious in strengthening the potentials of alternative cancer therapy and circumventing the experimental challenges of PQY singlet oxygen production determination.