Machine learning based modeling for estimation of drug solubility in supercritical fluid by adjusting important parameters

Abstract

Here, we employed machine learning models to predict how well Capecitabine drug would dissolve in supercritical carbon dioxide as the green solvent. The vision is to investigate the drug suitability for processing of nanodrugs with enhanced bioavailability in the body. In the employed data set, P (pressure) and T (temperature) serve as inputs, and Y, the solubility, is the only output for building the models. This study uses DT (Decision Tree) and MLP (Multilayer perceptron) as the core models. However, the raw and individual form of conventional algorithms may not provide accurate and general results. Ensemble methods like boosting improve the model performance. Also, single and ensemble models mounted on these models have hyper-parameters whose optimization affects the final models. Meta-heuristic algorithms are popular for tuning hyper-parameters. In this research, we used a new hybrid framework by coupling the basic models with the Adaboost algorithm (as an ensemble method) and PO and CS algorithms (as optimizers) to obtain four different models. The MLP model boosted with Adaboost and tuned with PO algorithm showed the best fitting accuracy among all models. This model reduces the RMSE error rate to 1.71, MSE to 2.92, and MAE to 1.42.