The early stages of research related to drug discovery, including the identification of a relevant biological target and a viable lead compound, play a crucial role in the overall success of a drug candidate in preclinical and clinical studies. It is also worth noting that the process of drug discovery is extremely demanding, both in terms of capital requirements and time. Moreover, there is always a high risk of failure associated with research and development (R&D) programs and, considering the increasing regulatory stringency, the approval of new drugs has become significantly more difficult. In recent years, quantum computing technology potential has evolved to revolutionize various industries. One such field that stands which aims to get benefited from quantum computing technology is drug discovery. Traditional methods used for drug discovery are time-consuming and resource intensive. On the other hand, quantum technology has capability to process large and complex problems in a shorter period of time. Presently, quantum physics is used for the discovery and development of drugs owing to its capability of screening billions of molecules for specific targets in a short span of time. This procedure reduces the complexity and helps in saving time and cost associated with the drug discovery process. Quantum computing technology is supporting several steps within drug discovery from target identification to lead optimization.
Historical Evolution Of Computational Drug Discovery Approaches
Ancient physicians relied heavily on serendipitous discoveries for identifying ways to successfully treat diseases. Moreover, traditional medicine was primarily derived from natural sources and the knowledge of such therapeutic remedies was passed down either through verbal communication or written records. In the 1950s, synthetic chemistry techniques were introduced, and pharmaceutical researchers could not synthesize / modify therapeutic substances to suit their drug development needs. This approach involved various technologies which significantly accelerated the discovery process and provided the opportunity to identify novel molecules as well. Despite the use of synthetic chemistry techniques, drug discovery still required significant cost and time investments. Further, owing to lack of understanding of how drug molecules were likely to behave in vivo, many lead molecules that progressed into the clinical stages of development had to be discontinued when they failed to demonstrate adequate therapeutic benefit. Advances in computational technologies led to the emergence of various digital approaches for drug discovery. Most of these next generation techniques were based on the integration of computational tools with conventional stages of early-stage pharmaceutical research. One such approach that managed to gain significant popularity within the pharmaceutical industry was the use of high-throughput screening (HTS) and combinatorial chemistry, involving the use of automation technologies and certain software solutions. However, a significant proportion of molecules identified via this process failed to demonstrate therapeutic viability upon further experimentation, often displaying poor absorption, distribution, metabolism, excretion and toxicity (ADME) properties.
History of Computers in Pharmaceutical Research and Development
Cadd Vs Quantum Computing Technology
The advancements has enabled the development of more advanced in silico approaches, which showed better potential in identifying new drug molecules at a faster rate, enabling significant cost savings compared to the HTS and combinatorial chemistry approach. For instance, the concept of CADD (computer aided drug discovery) was first introduced in the early 21st century, when a particular pharmacological lead candidate was identified using a virtual screening process, wherein various candidate molecules having favorable chemical composition and displaying biological activity were evaluated. Further, it was based on insights obtained from its chemical structure and using molecular docking techniques to figure out its interaction with the relevant biological target. However, these were still time and cost investing techniques. This would take more time to process large and complex molecules.
In order to overcome these problems quantum technology has emerged and became prominent. It is worth mentioning that this approach resulted in the generation of valuable information that had the potential to aid in the development of alternative product candidates. If the lead molecule failed to demonstrate therapeutic benefit at any stage of development. It is estimated that the use of quantum computing in drug discovery has potential to save up to 50% of the expenses incurred on traditional drug discovery.
Quantum Computing Technology In Drug Discovery Overview
Quantum physics is based on the principles of quantum mechanics, a branch of physics that deals with the behavior of particles at the smallest scales. Unlike traditional binary computers which operates either at 0 or 1, quantum computers have quantum bits or qubits which can exist in multiple states simultaneously due to a phenomenon known as superposition. Additionally, qubits can be entangled, allowing the state of one qubit to influence the state of another regardless of the distance between them. These properties enable quantum computers to solve certain problems much faster than classical computers. Currently, quantum computers operate using a hybrid algorithm in which classical computers complete the bulk of the calculations, and quantum processors take few seconds to resolve the problem. With its ability to solve highly complex problems, quantum computing is overcoming the limitations of traditional computers, and is likely to enable significant advances in fields such as pharmaceutical industry.
How much cost is being saved using quantum technologies?
Over the years, various computational tools and services have emerged, enabling the selection, modeling, analysis and optimization of potential lead candidates. The predictive power of quantum technology has proven to be extremely advantageous, allowing researchers to bypass the random screening of billions of molecules across hundreds of biological targets. As a result, players offering quantum computing technology have now become an integral part of the pharmaceutical industry. According to industry experts, almost 30% of the total cost and time invested in developing a new drug can be saved by utilizing such services. Owing to the significant cost benefits offered by such approaches, the adoption of quantum computing software and quantum computing hardware is anticipated to increase in the coming years. Furthermore, the growing number of drug discovery projects, coupled to their rapid progression through various stages of drug discovery, is expected to continue to create an increasing demand for computational services.
Traditional technologies vs quantum computing in drug discovery
As indicated earlier, the use of quantum computing not only enables the development and optimization of new drug compounds, but also aids in the generation valuable data related to their structure and interactions with different biological molecules. The technique has also been shown to help in predicting the mechanism of action of different lead compounds
Advantages Of Quantum Computing Technologies In Drug Discovery
Various advantages associated with quantum computing in drug discovery are described below:
Accelerated Drug Development: The computational approach of quantum physics has accelerated drug discovery timelines. Quantum technology accelerates the high throughput screening of multiple targeted molecules at a given time, thereby reducing the discovery timeline of drugs.
Cost Savings: Quantum computing’s capacity to streamline simulations and reduce trial-and-error experimentation can significantly reduce the costs associated with drug discovery. Researchers can better allocate resources toward promising drug candidates.
Personalized / Precision Medicine Possibilities: Quantum computing’s computational prowess can pave the way for personalized / precision medicine. By factoring in individual genetic variations and disease characteristics, researchers can design tailored drug treatments that offer higher efficacy and fewer side effects.
Challenges Associated With Quantum Computing Technologies In Drug Discovery
Various challenges associated with cell free biomanufacturing are described below:
Hardware Limitations: Quantum computers are still emerging in their stages of development, and their qubit stability and error rates remain challenges to be addressed.
Expertise Gap with: Quantum computing requires a specialized skill set that is not yet widespread. Bridging this expertise gap is essential for widespread adoption.
Integration with Existing Workflows: Integrating quantum computing into established drug discovery pipelines requires careful planning to ensure a seamless transition.
Applications Of Quantum Computing In Drug Discovery
Molecular Simulation with Quantum Computing: Quantum computers can simulate molecular interactions and properties more accurately than classical computers. This capability enables researchers to model drug-target interactions with higher precision, leading to the identification of potential drug candidates more efficiently.
Virtual Screening with Quantum Computing: Quantum computing in Drug Discovery can enhance virtual screening techniques by quickly evaluating the binding affinity between drug molecules and target proteins. This can significantly speed up the identification of potential drug candidates.
Optimization Problems with Quantum Computing: Drug discovery involves solving complex optimization problems, such as determining the best molecular structure for a drug. Quantum computers excel at solving such problems, which could streamline the drug design process
Future Perspective Of Quantum Computing Technologies
Quantum computing holds the promise of transforming drug discovery by enabling faster, more accurate simulations and computations. While challenges remain, ongoing advancements in quantum hardware and software are paving the way for practical applications in this critical field. As researchers and industries collaborate to harness the power of quantum computing, we may soon witness groundbreaking discoveries and innovations that have the potential to reshape the landscape of drug development for the better.