Structural Model Based on Genetic Algorithm for Inhibiting Fatty Acid Amide Hydrolase

Abstract

The fatty acid amide hydrolase (FAAH) is an enzyme responsible for the degradation of anandamide, an endocannabinoid. Pharmacologically blocking this target can lead to anxiolytic effects; therefore, new inhibitors can improve therapy in this field. In order to speed up the process of drug discovery, various in silico methods can be used, such as molecular docking, quantitative structure–activity relationship models (QSAR), and artificial intelligence (AI) classification algorithms. Besides architecture, one important factor for an AI model with high accuracy is the dataset quality. This issue can be solved by a genetic algorithm that can select optimal features for the prediction. The objective of the current study is to use this feature selection method in order to identify the most relevant molecular descriptors that can be used as independent variables, thus improving the efficacy of AI algorithms that can predict FAAH inhibitors. The model that used features chosen by the genetic algorithm had better accuracy than the model that used all molecular descriptors generated by the CDK descriptor calculator 1.4.6 software. Hence, carefully selecting the input data used by AI classification algorithms by using a GA is a promising strategy in drug development.