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ABSTRACT
The advancements of information technology and related processing techniques have created a fertile base for progress in many scientific fields and industries. In the fields of drug discovery and development, machine learning techniques have been used for the development of novel drug candidates. The methods for designing drug targets and novel drug discovery now routinely combine machine
learning and deep learning algorithms to enhance the efficiency, efficacy, and quality of developed outputs. The generation and incorporation of big data, through technologies such as high-throughput screening and high through-put computational analysis of databases used for both lead and target discovery, has increased the reliability of the machine learning and deep learning incorporated
techniques. The use of these virtual screening and encompassing online information has also been highlighted in developing lead synthesis pathways. In this review, machine learning algorithms utilized in drug discovery and associated techniques will be discussed. The applications that produce promising results and methods will be reviewed.
INTRODUCTION
Machine learning (ML), an essential component in AI, has been integrated into many fields, such as data generation and analytics. The basis of algorithm-based techniques, such as ML, requires a heavy mathematical and computational theory. ML models have been used in many promising technologies, such as deep learning (DL) assisted self-driving cars, advanced speech recognition, and support vector
machine-based smarter search engines. The advent of these computer-assisted computational techniques, first explored in the 1950s, has already been used in drug discovery, bioinformatics, cheminformatics, etc. Drug discovery has been based on a traditional approach that focuses on holistic treatment. In the last century, the world‘s medical communities started to use an allopathic approach to
treatment and recovery. This change led to the success of fighting diseases, but high drug costs ensued, becoming a healthcare burden. While quite diverse and specific to candidates, the cost of drug discovery and development has consistently and dramatically increased. The generalized components of early drug discovery include target identification and characterization, lead discovery, and lead optimization. Many computer-based approaches have been used for the discovery and optimization of lead compounds, including molecular docking, pharmacophore modeling, decision forests, and comparative molecular field analysis. ML and DL have become attractive and DL have become attractive approaches to drug discovery. The applications of ML and DL algorithms in drug discovery are not limited to a specific step, but for the whole process. In this article, we review the ML and DL algorithms that have been widely used in drug discovery.
