1
Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery

Dhanalekshmi Unnikrishnan Meenakshi1*, Suresh Manic Kesavan2, Arul Prakash Francis3 and Shah Alam Khan1†

1College of Pharmacy, National University of Science and Technology, Muscat, Oman

2College of Engineering, National University of Science and Technology, Muscat, Oman

3Centre of Molecular Medicine and Diagnostics (COMManD), Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India

Abstract

The use of quantum computing approaches in drug discovery, development, and delivery is on rise. Quantum computing (QC) is becoming more popular as a cost-saving measure in the research, production, and manufacturing of drugs. The use of molecular dynamics and computation tasks has greatly enhanced drug design and optimization of drug delivery systems. This QC method aids in investigating several issues that are difficult to examine in laboratory studies. This chapter discusses how QC simulations can assign a specific drug target site by anticipating the target, resulting in a successful drug development process. It also highlights the important applications of several algorithms in drug delivery and disease diagnosis. Additionally, computational methodologies for various drug delivery systems and carriers are discussed. This chapter also discusses ongoing challenges in the pharmaceutical industry and concerns regarding the chances of accomplishment of QC concepts and technology.

Keywords: Drug discovery, drug delivery, quantum computing, simulations, optimization, molecular dynamics, algorithms

1.1 Introduction

Drug development and discovery to identify new chemical entities to treat or cure human diseases is a very long, complex, expensive, and tedious process that often fails [1]. Over the years, the scientific community has tried its best to decrease expenditure, speed up the process of drug development, and progress the accomplishment frequency of identifying drugs or molecules of natural or synthetic origin [2, 3]. In the late 20th century, the paradigm slowly shifted from Ethnopharmacology, a traditional discovery method from medicinal plants, to a computational chemistry-based technique called computer-aided drug design (CADD) to identify a lead molecule capable of binding to a target protein to exhibit favorable therapeutic effects and pharmacokinetic profile [4]. Discovery and optimization of lead molecules following the high-throughput screening (HTS) over hit libraries using a CADD approach can be done either by structured-based or ligand-based drug design [5]. While the latter is favored in the absence of target architectural data and uses a quantitative structure–activity relation (QSAR) model, the former approach is used when knowledge of the 3D structural information of the biological target is available for molecular docking (pharmacophore modeling). Although most of the drugs in the pipeline have been discovered using CADD, the higher computational cost to study the molecular dynamics of protein–ligand interactions and the reliability of the current statistical techniques available to study pharmacokinetic profile limits its usefulness [6–8]. The challenges and limitations of CADD could be overcome with the help of an emerging quantum computing (QC) technology that can handle and stimulate larger and more complex chemical structures more efficiently. QC application will certainly benefit the pharmaceutical industry from innovation in drug discovery to the manufacture and development of promising therapeutic modalities [8].

Constructing a new drug for a chronic illness in the medical context was mainly based on new pills. Various drugs for identifying energetic facets in conventional therapies like penicillin have recently been developed. In natural compounds, organic molecules that aid in medical purposes to discover ingredients such as cells or unbroken life forms are used in pharmaceutical manufacturing. This is known as traditional pharmacology. As the DNA sequence has enabled massive cloning techniques and improved protein refinement, HTS with various libraries has become more common. The therapy of disease by checking for large molecules using genetic goals is known as reverse pharmacology. By screening activity to supply cells, countless collisions can be obtained, and animal tests for adequacy have also been performed. Pipelines for pharmaceutical research are lengthy, complex, and dependent on a variety of factors. Additionally, QC is crucial to the creation of medication delivery systems. There are still problems that need to be tackled despite the vital role that QC has played in many stages of drug development and technological advancements. Precision parameters related to these virtual screening methods are constrained by energy- or similarity-based scoring concerns. Before receiving market permission, the virtual screening technique still needs to validate the compounds through preclinical and clinical tests.

Quantum computing may carry out difficult tasks like interpreting sensor data or analyzing complex interrelationships and variables that affect the quantity or reliability of carriers in medication delivery systems through the use of machine learning (ML) algorithms and artificial intelligence (AI) [9]. High-precision imaging of the produced formulation, particularly morphology, may be provided by QCs with very sophisticated processing and computing capabilities [10]. QC’s role in disease diagnosis is to create new interfaces between drug development, production, therapeutic effects, and diagnosis. Rapid cancer detection can be achieved using QCs and hence providing enhanced therapy. Besides, adverse effects can be reduced by devising precise radiation plans with an appropriate dose for targeting cancer cells [11]. Using Shor’s algorithm for data collection and creating novel datasets develop a novel method for cancer detection and the stage identification of various diseases seems to be relaxed [12]. High-precision radiation beams can be directed at cancer cells using QCs, and they can also anticipate TP53 gene alterations, which are crucial to the pathophysiology of several cancer types [13, 14]. With a significant amount of high-quality data, ML approaches provide a variety of techniques that can enhance innovation and strategic planning for some well-posed topics. ML applications are possible across the entire research process. Different applications have taken different approaches to their research, and most of these methodologies have produced reliable predictions and findings. Comprehensive and integrated high-dimensional data must still be derived in all areas.

As mentioned, drug discovery, development, and delivery are increasingly using QC techniques in diverse ways. The use of QC is growing in popularity as a way to produce and manufacture pharmaceuticals more cheaply. The design of drugs and the optimization of drug delivery systems have both been considerably improved by the use of molecular dynamics and computational tasks. Investigation of several topics that are challenging to evaluate in laboratory investigations is aided by this QC strategy. To achieve a successful medication development process, this chapter explores how QC simulations might assign a specific drug target location by predicting the target. It also emphasizes the significant roles that various algorithms play in the administration of medications and the identification of diseases. There is also a discussion on computational approaches for different medication delivery systems and carriers. This chapter also addresses persistent difficulties and challenges faced by the pharmaceutical industry.

1.2 Algorithms and QC in Pharma

The pharmaceutical industry revolves around the creation of molecular formulations that are then turned into pharmaceuticals to treat or cure diseases. As mentioned, the use of QC is growing in popularity as a way to produce and manufacture pharmaceuticals more cheaply. Pharmaceutical companies spend a whopping investment across all industries. For decades, pharmaceutical companies are the early users of digital tools like CADD, to improve the R&D process. Recently, AI has been used in pharmaceutical research and development and the next technological edge to focus on is QC. It has been stated that leaders in the pharmaceutical sector should respond to and discuss a set of critical concerns to choose the best course of action in the computation/simulation era.

1.2.1 Algorithms

Businesses are increasingly utilizing ML algorithms to make life easier to keep up with consumer expectations as the world becomes “smarter.” They can be found in consumer electronics (for example, facial acknowledgment for unlocking cellphones) or in the case of credit card fraud detection (such as setting up alerts for unusual purchases). Figure 1.1 illustrates the types of ML that are frequently used in research. AI and ML are divided into two categories: supervised learning and unsupervised learning.

1.2.2 Supervised Learning

It uses labeled datasets in supervised learning and this method is also a type of ML. The databases are employed to supervise processes so that they can correctly identify data or forecast results. The type can be tested for accuracy and learned over time by using labeled inputs and outputs.

Figure 1.1 Types of machine...