QSAR Study of Fusidic Acid Derivative as Anti-Malaria Agents by using Artificial Neural Network-Genetic Algorithm

Abstract

Malaria is a disease that caused many adverse effects on humans. Various attempts have been done to find new anti-malarial agents due to the resistance problem of the existing drug. Fusidic acid is known as one of a compound that is promising to be used as an anti-malaria agent. However, this compound should be derived to obtain a new fusidic acid derivative that has better activity. The exploration of the compound in conventional style has a shortcoming in the term of time and cost. Therefore, an alternative method is required to accelerate the design. In this study, we applied a quantitative structure-activity relationship (QSAR) to produce a predictive model. The produced model can be used to predict the activity of the compound as an anti-malaria agent. The development of the model was performed by using genetic algorithm (GA) for feature selection and artificial neural network (ANN) for model development. We developed five models by utilizing a different number of the descriptor in each model. The validation process was performed by evaluating several validation parameters, such as accuracy. According to the results, we found that the model 3, which is comprised of seven descriptors, produce a better result with the accuracies of internal and external data set are 0.96 and 0.92, respectively.