Implementation of Ant Colony Optimization – Artificial Neural Network in Predicting the Activity of Indenopyrazole Derivative as Anti-Cancer Agent

Abstract

Cancer is a disease induced by the abnormal growth of cells in body tissues. This disease is commonly treated by chemotherapy. However, at first, cancer cells can respond to the activity of chemotherapy over time, but over time, resistance to cancer cells appears. Therefore, it is required to develop new anti-cancer drugs. Indenopyrazole and its derivative have been investigated to be a potential drug to treat cancer. This study aims to predict indenopyrazole derivative compounds as anti-cancer drugs by using Ant Colony Optimization (ACO) and Artificial Neural Network (ANN) methods. We used 93 compounds of indenopyrazole derivative with a total of 1876 descriptors. Then, the descriptors were reduced by using the Pearson Correlation Coefficient (PCC) and followed by the ACO algorithm to get the most relevant features. We found that the best number of descriptors obtained from ACO is ten descriptors. The ANN prediction model was developed with three architectures, which are different in hidden layer number, i.e., 1, 2, and 3 hidden layers. Based on the results, we found that the model with three hidden layers gives the best performance, with the value of the R2 test, R2 train, and Q2 train being 0.8822, 0.8495, and 0.8472, respectively.

Keywords

• ant colony optimization
• artificial neural network
• cancer
• indenopyrazole
• quantitative structure-activity relationships