Implementation of an Automated System Using Machine Learning Models to Accelerate the Process of In Silico Identification of Small Molecules As Drug Candidates.

Abstract

Drugs are commonly utilized to diagnose, cure, or prevent the occurrence of diseases, as well as to restore, alter, or change organic functions. Drug discovery is a time-consuming, costly, difficult, and inefficient process that yields very few medicinal breakthroughs. Drug research and design involves the capturing of structural information for biological targets and small molecules as well as various in silico methods, such as molecular docking and molecular dynamic simulation. This article proposes the idea of expediting computational drug development through a collaboration of scientists and universities, similar to the Human Genome Project using machine learning (ML) strategies. We envision an automated system where readily available or novel small molecules (chemical or plant-derived), as well as their biological targets, are uploaded to an online database, which is constantly updated. For this system to function, machine learning strategies have to be implemented, and high-quality datasets and high quality assurance of the ML models will be required. ML can be applied to all computational drug discovery fields, including hit discovery, target validation, lead optimization, drug repurposing, and data mining of small compounds and biomolecule structures. Researchers from various disciplines, such as bioengineers, bioinformaticians, geneticists, chemists, computer and software engineers, and pharmacists, are expected to collaborate to establish a solid workflow and certain parameters as well as constraints for a successful outcome. This automated system may help speed up the drug discovery process while also lowering the number of unsuccessful drug candidates. Additionally, this system will decrease the workload, especially in computational studies, and expedite the process of drug design. As a result, a drug may be manufactured in a relatively short time.