Exploring new horizons: Empowering computer-assisted drug design with few-shot learning

Abstract

Computational approaches have revolutionized the field of drug discovery, collectively known as Computer-Assisted Drug Design (CADD). Advancements in computing power, data generation, digitalization, and artificial intelligence (AI) techniques have played a crucial role in the rise of CADD. These approaches offer numerous benefits, enabling the analysis and interpretation of vast amounts of data from diverse sources, such as genomics, structural information, and clinical trials data. By integrating and analyzing these multiple data sources, researchers can efficiently identify potential drug targets and develop new drug candidates. Among the AI techniques, machine learning (ML) and deep learning (DL) have shown tremendous promise in drug discovery. ML and DL models can effectively utilize experimental data to accurately predict the efficacy and safety of drug candidates. However, despite these advancements, certain areas in drug discovery face data scarcity, particularly in neglected, rare, and emerging viral diseases. Few-shot learning (FSL) is an emerging approach that addresses the challenge of limited data in drug discovery. FSL enables ML models to learn from a small number of examples of a new task, achieving commendable performance by leveraging knowledge learned from related datasets or prior information. It often involves meta-learning, which trains a model to learn how to learn from few data. This ability to quickly adapt to new tasks with low data circumvents the need for extensive training on large datasets. By enabling efficient learning from a small amount of data, few-shot learning has the potential to accelerate the drug discovery process and enhance the success rate of drug development. In this review, we introduce the concept of few-shot learning and its application in drug discovery. Furthermore, we demonstrate the valuable application of few-shot learning in the identification of new drug targets, accurate prediction of drug efficacy, and the design of novel compounds possessing desired biological properties. This comprehensive review draws upon numerous papers from the literature to provide extensive insights into the effectiveness and potential of few-shot learning in these critical areas of drug discovery and development.