Computational drug discovery on human immunodeficiency virus with a customized long short-term memory variational autoencoder deep-learning architecture

Abstract

Despite attempts to control the spread of human immunodeficiency virus (HIV) through the use of anti-HIV medications, the absence of an effective vaccine continues to present a significant obstacle. In addition, the development of drug resistance by HIV underscores the necessity for computational drug discovery methods to identify novel therapies. This investigation specifically focused on employing a long short-term memory (LSTM) variational autoencoder deep-learning architecture for computational drug discovery in relation to HIV. Our data set comprised simplified molecular input line entry system (SMILES)-encoded compounds, which were used to train the LSTM autoencoder. Remarkably, our model achieved a training accuracy of 91%, with a data set containing 1377 compounds. Leveraging the generative model derived from the training phase, we generated potential new drugs for combating HIV and assessed their interaction with the virus using a previously developed artificial intelligence model. Lastly, we verified the drug likeliness of our computationally generated compounds in accordance with Lipinski's rule of five. Overall, our study presents a promising approach to computational drug discovery in the ongoing battle against HIV.