Integration of Genetic Algorithms and Deep Learning for the Generation and Bioactivity Prediction of Novel Tyrosine Kinase Inhibitors

Abstract

The intersection of artificial intelligence and bioinformatics has enabled significant advancements in drug discovery, particularly through the application of machine learning models. In this study, we present a combined approach using genetic algorithms and deep learning models to address two critical aspects of drug discovery: the generation of novel tyrosine kinase inhibitors and the prediction of their bioactivity. The generative model leverages genetic algorithms to create new small molecules with optimized ADMET (absorption, distribution, metabolism, excretion, and toxicity) and drug-likeness properties. Concurrently, a deep learning model is employed to predict the bioactivity of these generated molecules against tyrosine kinases, a key enzyme family involved in various cellular processes and cancer progression. By integrating these advanced computational methods, we demonstrate a powerful framework for accelerating the generation and identification of potential tyrosine kinase inhibitors, contributing to more efficient and effective early-stage drug discovery processes.