Artificial intelligence (AI) is currently at the forefront of everyone’s minds, with its exciting potential to revolutionize every industry and alter traditional workflow. The growing impact of AI on many industries also includes the pharmaceutical sector, which may have major implications on the drug discovery process, making this otherwise lengthy process faster, more efficient, and cost-effective.1
AI in drug discovery: An overview
Conventional drug delivery is known for being both a lengthy and expensive process, with pre-clinical testing taking between three to six years and costing between hundreds of millions of dollars to even billions of dollars.1
Overall, 6-7% of the global gross domestic product, comprising approximately 8.5 to 9 trillion dollars, is used every year in the healthcare industry, with the cost of novel medicines being brought to the market being over 1 billion dollars and taking up to 14 years.2
The use of innovative AI tools has the potential to revolutionize this age-old process at almost every stage, including (i) target identification, (ii) molecular simulations, (iii) prediction of drug properties, (iv) de novo drug design, (v) candidate drug prioritization, and (vi) synthesis pathway generation.1
Accelerating research and development
During the target identification phase, AI tools can be used for large datasets, such as omics datasets and disease associations. This enables better comprehension of mechanisms underlying diseases and identifies potentially novel proteins or genes that can be targeted for innovative treatment.1
Currently, only approximately 3,000 proteins have been identified as potential therapeutic targets from the estimated total of 20,000 proteins in the human proteome. Future knowledge of the use of AI has the capacity to lead to a further understanding of which drugs may be therapeutic targets.2
The use of AI for predicting three-dimensional structures of targets may even be revolutionary for drug design, as when combined with other systems, such as AlphaFold, it can accelerate drug design to ensure effective binding to the target.1
An example of AI being used for drug discovery includes a deep learning algorithm that has been recently trained on a dataset of known drug compounds and their associated properties to suggest novel therapeutic molecules that have desirable characteristics. These suggestions can inform the fast and efficient design of novel drug candidates.3
Enhancing predictive accuracy
Significantly, AI can also be used to predict drug properties, with these tools being used to predict key properties of drug candidates, such as toxicity, activity within the body, and physicochemical properties. This can lead to a more optimized process, with a higher likelihood of the drug candidates being safe and effective for human use.
Drug-drug interactions occur when drugs are combined for the same or different diseases in the same patient, resulting in adverse effects, which can be problematic in the drug discovery process. The use of machine learning aims to address this problem by accurately predicting the interactions of novel pairs of drugs to reduce the risk of adverse reactions, accelerating the drug discovery process to develop more effective and safer medications.
An example of a successful application of AI in drug discovery includes the identification of novel compounds for cancer treatment, where researchers trained a deep learning algorithm on a large dataset of known cancer-related compounds as well as their associated biological activity.3 This research has significant implications for the future of cancer treatment, with applications in discovering novel drug candidates.3
Reducing costs and time
With the high expenditure and lengthy timeframe associated with the drug discovery and development process, the use of AI may be revolutionary in reducing these obstacles.1,2,3
AI has streamlined many stages of drug development, from synthesis to testing, with these innovative tools enabling researchers to focus on drug candidates with more promising efficacy and reduced toxicity. This can lead to an optimized drug discovery process, decreasing the time and cost of pre-clinical testing, with the AI tools also analyzing the large datasets, which can also influence drug design to match the therapeutic target effectively.1,2,3
In silico target fishing technology is an example of an AI tool that is used in the pharmaceutical industry to predict biological targets based on the chemical structure. Target fishing technology can be used to accelerate the process of selecting and identifying target proteins, which aids in decreasing the total experimental cost during drug development.4
Challenges and limitations
Although the benefits of AI have become popular, there are many challenges and limitations associated with using these innovative tools that require consideration.3
An important challenge faced by AI includes the availability of suitable data, with AI tools requiring a large amount of information in order to train the tool. Accessing the amount of data required may be limited, of low quality, or inconsistent, and this can ultimately impact the reliability and accuracy of the results.3
How AI Could Transform Drug Development And The Life Sciences
Currently, AI-approaches cannot be substituted for conventional experimental methods as they are not able to replace the expertise and experience of human researchers. AI-approaches can only provide predictions dependent on available data, however, the results require validation and interpretation by researchers.3
Combining the predictive abilities of AI with the expertise and experience of researchers, it is possible to optimize the drug discovery process, as well as to accelerate the development of novel drugs.3
Ethical considerations
Ethical considerations are a significant challenge with AI-approaches raising concerns about fairness and bias.
A key concern of the use of AI includes its decision-making capacity that can potentially impact the health and wellbeing of people, including which drugs to develop, which clinical trials to undergo, as well as how to carry out market distribution.3
The potential for bias within AI algorithms may cause unequal access to medical treatment and unfair treatment of various groups of people, which could undermine principles of both equality and justice.3
Job losses as a result of automation are also an ethical concern, with the progress of AI having a potential impact on workers, which may require policies to provide support for those who may be affected.3
Ongoing discussions and guidelines that aim to address these concerns include regularly reviewing and auditing AI systems and models for bias and having strong data privacy and security protocols.3
Future prospects and conclusion
AI is transformative for many fields, including drug discovery, with innovative models being used to progress personalized medicine and targeted therapies with an optimized drug discovery process and novel therapeutic targets.2,3
The impact of AI on the drug discovery and drug development process may be revolutionary, with a transformative potential to enhance every part of the process, from target identification to the effective design of drugs.2,3 With the continued innovation of AI models and software, this useful tool is ever-evolving and may have significant implications for the future of drug discovery.3
References
- Chun M. How artificial intelligence is revolutionizing drug discovery – bill of Health. Bill of Health – The blog of the Petrie-Flom Center at Harvard Law School. March 8, 2023. Accessed May 23, 2024. https://blog.petrieflom.law.harvard.edu/2023/03/20/how-artificial-intelligence-is-revolutionizing-drug-discovery/.
- Qureshi R, Irfan M, Gondal TM, et al. AI in drug discovery and its clinical relevance. Heliyon. 2023;9(7). doi:10.1016/j.heliyon.2023.e17575
- Blanco-González A, Cabezón A, Seco-González A, et al. The role of AI in drug discovery: Challenges, opportunities, and strategies. Pharmaceuticals. 2023;16(6):891. doi:10.3390/ph16060891
- Vora LK, Gholap AD, Jetha K, Thakur RR, Solanki HK, Chavda VP. Artificial Intelligence in pharmaceutical technology and Drug Delivery Design. Pharmaceutics. 2023;15(7):1916. doi:10.3390/pharmaceutics15071916
News
Your eyes could reveal the first signs of many diseases
Melissa, a 30-year-old educator, came to the emergency department with a sudden onset of double vision. She had not been in an accident or suffered any trauma and had never experienced this symptom before. [...]
New insight into the causes of autoimmune diseases
Autoimmune diseases are widespread and notoriously difficult to treat. In part, this is because why the immune system attacks its own tissues in patients with these conditions remains poorly understood. In a study recently [...]
COVID-19 reduces male fertility by affecting semen quality and hormone levels
In a recent study published in the journal PLOS ONE, researchers conducted a systematic review and meta-analyzed data on the impact of coronavirus disease 2019 (COVID-19) on male reproductive hormones and semen variables to determine [...]
New Alzheimer’s Study Unlocks the Secrets of Aging Brain Cells
New method uses patient-derived neurons to effectively simulate late-onset Alzheimer’s and identify possible treatments. Researchers at Washington University School of Medicine in St. Louis have created a technique to explore the impact of aging on Alzheimer’s disease development. [...]
Lockdowns prematurely aged teenagers’ brains, study suggests
Teenage girls' brains may have prematurely aged by up to four years during the Covid pandemic, an American study suggests. Adolescent boys weren't immune either with their brain's also showing signs of undue wear [...]
Long COVID Still a Mystery: Routine Labs Show No Reliable Biomarkers
Routine lab tests are not reliable for diagnosing Long COVID, according to a new study. The research found that no clinical lab values could serve as biomarkers, highlighting the need to focus on symptoms [...]
Tiny magnetic robots could treat bleeds in the brain
Researchers have created nanoscale robots which could be used to manage bleeds in the brain caused by aneurysms. The development could enable precise, relatively low-risk treatment of brain aneurysms, which cause around 500,000 deaths globally [...]
Turning Mosquito Spit Into a Weapon Against the West Nile Virus and Other Deadly Diseases
Anita Saraf investigates mosquito saliva to understand how viruses like dengue and West Nile are transmitted, using mass spectrometry to identify potential targets for vaccines and treatments. You might guess it’d be tough to [...]
Ethics in Nanomedicine: Key Issues and Principles
Nanomedicine, a branch of nanotechnology, is revolutionizing healthcare by enabling the manipulation of materials at the nanoscale to diagnose, treat, and prevent diseases. Unlike traditional treatments, nanoparticles (NPs) are highly precise in targeting diseased [...]
A call for robust H5N1 influenza preparedness and response
As the global threat of H5N1 influenza looms with outbreaks across species and continents including the U.S., three international vaccine and public health experts say it is time to fully resource and support a [...]
Mucosal COVID-19 boosters outperform mRNA shots in preventing upper airway infections
In a recent study published in Nature Immunology, a team of researchers from the United States used non-human primate models to compare the protection conferred by an intramuscular booster dose of the bivalent messenger ribonucleic acid [...]
How Space Travel Really Changes Astronauts – From the Inside Out
International team reveals previously unknown effects on physiology that could shape the future of long-duration space missions. Researchers have discovered significant changes in the gut microbiome due to spaceflight, which affects host physiology and [...]
Breakthrough in blood stem cell development offers hope for leukemia and bone marrow failure
Melbourne researchers have made a world first breakthrough into creating blood stem cells that closely resemble those in the human body. And the discovery could soon lead to personalized treatments for children with leukemia [...]
Scientists Develop Game-Changing Needle-Free COVID-19 Intranasal Vaccine
A new mucosal COVID-19 vaccine poised to revolutionize the delivery process is especially beneficial for those with a fear of needles. A next-generation COVID-19 mucosal vaccine is set to be a game-changer not only when delivering [...]
Scientists Develop All-in-One Solution To Catch and Destroy “Forever Chemicals”
A new water treatment system developed by UBC researchers efficiently removes and destroys PFAS pollutants using a dual-action catalyst, offering a sustainable and cost-effective solution for water purification challenges. Chemical engineers at the University of [...]
New method accelerates drug discovery from years to months
Researchers from the University of Cincinnati College of Medicine and Cincinnati Children's Hospital have found a new method to increase both speed and success rates in drug discovery. The study, published Aug. 30 in [...]