Has AI Reshaped Drug Discovery, or Is There Still a Long Way to Go?

Artificial intelligence in interdisciplinary life science and drug discovery research.

Drug development is expensive, time-consuming, and has a high failure rate. In recent years, artificial intelligence (AI) has emerged as a transformative tool in drug discovery, offering innovative solutions to complex challenges in the pharmaceutical industry. This manuscript covers the multifaceted role of AI in drug discovery, encompassing AI-assisted drug delivery design, the discovery of new drugs, and the development of novel AI techniques. We explore various AI methodologies, including machine learning and deep learning, and their applications in target identification, virtual screening, and drug design. This paper also discusses the historical development of AI in medicine, emphasizing its profound impact on healthcare. Furthermore, it addresses AI's role in the repositioning of existing drugs and the identification of drug combinations, underscoring its potential in revolutionizing drug delivery systems. The manuscript provides a comprehensive overview of the AI programs and platforms currently used in drug discovery, illustrating the technological advancements and future directions of this field. This study not only presents the current state of AI in drug discovery but also anticipates its future trajectory, highlighting the challenges and opportunities that lie ahead.

The rapidly advancing field of artificial intelligence (AI) has garnered substantial attention for its potential application in drug discovery and development. This opinion review critically examined the feasibility and prospects of integrating AI as a transformative tool in the pharmaceutical industry. AI, encompassing machine learning algorithms, deep learning, and data analytics, offers unprecedented opportunities to streamline and enhance various stages of drug development. This opinion review delved into the current landscape of AI-driven approaches, discussing their utilization in target identification, lead optimization, and predictive modeling of pharmacokinetics and toxicity. We aimed to scrutinize the integration of large-scale omics data, electronic health records, and chemical informatics, highlighting the power of AI in uncovering novel therapeutic targets and accelerating drug repurposing strategies. Despite the considerable potential of AI, the review also addressed inherent challenges, including data privacy concerns, interpretability of AI models, and the need for robust validation in real-world clinical settings. Additionally, we explored ethical considerations surrounding AI-driven decision-making in drug development. This opinion review provided a nuanced perspective on the transformative role of AI in drug discovery by discussing the existing literature and emerging trends, presenting critical insights and addressing potential hurdles. In conclusion, this study aimed to stimulate discourse within the scientific community and guide future endeavors to harness the full potential of AI in drug development.

Drug discovery and development is a time-consuming, complex, and expensive process. Usually, it takes about 15 years in the best scenario since drug candidates have a high attrition rate. Therefore, drug development projects rarely take place in low and middle-income countries (LMICs). Traditionally, this process consists of four sequential stages: (1) target identification and early drug discovery, (2) preclinical studies, (3) clinical development, and (4) review, approval and monitoring by regulatory agencies.During the last decades, computational tools have offered interesting opportunities for Research and Development (R & D) in LMICs, since these techniques are affordable, reduce wet lab experiments in the first steps of the drug discovery process, reduce animal testing by aiding experiment design, and also provide key knowledge involving clinical data management as well as statistical analysis. This book chapter aims to highlight different computational tools to enable early drug discovery and preclinical studies in LMICs for different pathologies, including cancer. Several strategies for drug target selection are discussed: identification, prioritization and validation of therapeutic targets; particularly focusing on high-throughput analysis of different “omics” approaches using publicly available data sets. Next, strategies to identify and optimize novel drug candidates as well as computational tools for costeffective drug repurposing are presented. In this stage, chemoinformatics is a key emerging technology. It is important to note that additional computational methods can be used to predict possible uses of identified human-aimed drugs for veterinary purposes. Application of computational tools is also possible for predicting pharmacokinetics and pharmacodynamics as well as drug-drug interactions. Drug safety is a key issue and it has a profound impact on drug discovery success. Finally, artificial intelligence (AI) has also served as a potential tool for drug design and discovery, expected to be a revolution for drug development in several diseases.It is important to note that the development of drug discovery projects is feasible in LMICs and in silico tools are expected to potentiate novel therapeutic strategies in different diseases.This book chapter aims to highlight different computational tools to enable early drug discovery and preclinical studies in LMICs for different pathologies, including cancer. Several strategies for drug target selection are discussed: identification, prioritization and validation of therapeutic targets; particularly focusing on high-throughput analysis of different “omics” approaches using publicly available data sets. Next, strategies to identify and optimize novel drug candidates as well as computational tools for costeffective drug repurposing are presented. In this stage, chemoinformatics is a key emerging technology. It is important to note that additional computational methods can be used to predict possible uses of identified human-aimed drugs for veterinary purposes.Application of computational tools is also possible for predicting pharmacokinetics and pharmacodynamics as well as drug-drug interactions. Drug safety is a key issue and it has a profound impact on drug discovery success. Finally, artificial intelligence (AI) has also served as a potential tool for drug design and discovery, expected to be a revolution for drug development in several diseases.Application of computational tools is also possible for predicting pharmacokinetics and pharmacodynamics as well as drug-drug interactions. Drug safety is a key issue and it has a profound impact on drug discovery success. Finally, artificial intelligence (AI) has also served as a potential tool for drug design and discovery, expected to be a revolution for drug development in several diseases.

This dialogue is from an early scene in the 2014 film Ex Machina, in which Nathan has invited Caleb to determine whether Nathan has succeeded in creating artificial intelligence.1 The achievement of powerful artificial general intelligence has long held a grip on our imagination not only for its exciting as well as worrisome possibilities, but also for its suggestion of a new, uncharted era for humanity. In opening his 2021 BBC Reith Lectures, titled "Living with Artificial Intelligence," Stuart Russell states that "the eventual emergence of general-purpose artificial intelligence [will be] the biggest event in human history."2Over the last decade, a rapid succession of impressive results has brought wider public attention to the possibilities of powerful artificial intelligence. In machine vision, researchers demonstrated systems that could recognize objects as well as, if not better than, humans in some situations. Then came the games. Complex games of strategy have long been associated with superior intelligence, and so when AI systems beat the best human players at chess, Atari games, Go, shogi, StarCraft, and Dota, the world took notice. It was not just that Als beat humans (although that was astounding when it first happened), but the escalating progression of how they did it: initially by learning from expert human play, then from self-play, then by teaching themselves the principles of the games from the ground up, eventually yielding single systems that could learn, play, and win at several structurally different games, hinting at the possibility of generally intelligent systems.3Speech recognition and natural language processing have also seen rapid and headline-grabbing advances. Most impressive has been the emergence recently of large language models capable of generating human-like outputs. Progress in language is of particular significance given the role language has always played in human notions of intelligence, reasoning, and understanding. While the advances mentioned thus far may seem abstract, those in driverless cars and robots have been more tangible given their embodied and often biomorphic forms. Demonstrations of such embodied systems exhibiting increasingly complex and autonomous behaviors in our physical world have captured public attention.Also in the headlines have been results in various branches of science in which AI and its related techniques have been used as tools to advance research from materials and environmental sciences to high energy physics and astronomy.4 A few highlights, such as the spectacular results on the fifty-year-old protein-folding problem by AlphaFold, suggest the possibility that AI could soon help tackle science's hardest problems, such as in health and the life sciences.5While the headlines tend to feature results and demonstrations of a future to come, AI and its associated technologies are already here and pervade our daily lives more than many realize. Examples include recommendation systems, search, language translators - now covering more than one hundred languages - facial recognition, speech to text (and back), digital assistants, chatbots for customer service, fraud detection, decision support systems, energy management systems, and tools for scientific research, to name a few. In all these examples and others, AI-related techniques have become components of other software and hardware systems as methods for learning from and incorporating messy real-world inputs into inferences, predictions, and, in some cases, actions. As director of the Future of Humanity Institute at the University of Oxford, Nick Bostrom noted back in 2006, "A lot of cutting-edge AI has filtered into general applications, often without being called AI because once something becomes useful enough and common enough it's not labeled AI anymore."6As the scope, use, and usefulness of these systems have grown for individual users, researchers in various fields, companies and other types of organizations, and governments, so too have concerns when the systems have not worked well (such as bias in facial recognition systems), or have been misused (as in deepfakes), or have resulted in harms to some (in predicting crime, for example), or have been associated with accidents (such as fatalities from self-driving cars).7Dædalus last devoted a volume to the topic of artificial intelligence in 1988, with contributions from several of the founders of the field, among others. Much of that issue was concerned with questions of whether research in AI was making progress, of whether AI was at a turning point, and of its foundations, mathematical, technical, and philosophical-with much disagreement. However, in that volume there was also a recognition, or perhaps a rediscovery, of an alternative path toward AI - the connectionist learning approach and the notion of neural nets-and a burgeoning optimism for this approach's potential. Since the 1960s, the learning approach had been relegated to the fringes in favor of the symbolic formalism for representing the world, our knowledge of it, and how machines can reason about it. Yet no essay captured some of the mood at the time better than Hilary Putnam's "Much Ado About Not Very Much." Putnam questioned the Dædalus issue itself: "Why a whole issue of Dædalus? Why don't we wait until AI achieves something and then have an issue?" He concluded:This volume of Dædalus is indeed the first since 1988 to be devoted to artificial intelligence. This volume does not rehash the same debates; much else has happened since, mostly as a result of the success of the machine learning approach that was being rediscovered and reimagined, as discussed in the 1988 volume. This issue aims to capture where we are in AI's development and how its growing uses impact society. The themes and concerns herein are colored by my own involvement with AI. Besides the television, films, and books that I grew up with, my interest in AI began in earnest in 1989 when, as an undergraduate at the University of Zimbabwe, I undertook a research project to model and train a neural network.9 I went on to do research on AI and robotics at Oxford. Over the years, I have been involved with researchers in academia and labs developing AI systems, studying AI's impact on the economy, tracking AI's progress, and working with others in business, policy, and labor grappling with its opportunities and challenges for society.10The authors of the twenty-five essays in this volume range from AI scientists and technologists at the frontier of many of AI's developments to social scientists at the forefront of analyzing AI's impacts on society. The volume is organized into ten sections. Half of the sections are focused on AI's development, the other half on its intersections with various aspects of society. In addition to the diversity in their topics, expertise, and vantage points, the authors bring a range of views on the possibilities, benefits, and concerns for society. I am grateful to the authors for accepting my invitation to write these essays.Before proceeding further, it may be useful to say what we mean by artificial intelligence. The headlines and increasing pervasiveness of AI and its associated technologies have led to some conflation and confusion about what exactly counts as AI. This has not been helped by the current trend-among researchers in science and the humanities, startups, established companies, and even governments-to associate anything involving not only machine learning, but data science, algorithms, robots, and automation of all sorts with AI. This could simply reflect the hype now associated with AI, but it could also be an acknowledgment of the success of the current wave of AI and its related techniques and their wide-ranging use and usefulness. I think both are true; but it has not always been like this. In the period now referred to as the AI winter, during which progress in AI did not live up to expectations, there was a reticence to associate most of what we now call AI with AI.Two types of definitions are typically given for AI. The first are those that suggest that it is the ability to artificially do what intelligent beings, usually human, can do. For example, artificial intelligence is:The human abilities invoked in such definitions include visual perception, speech recognition, the capacity to reason, solve problems, discover meaning, generalize, and learn from experience. Definitions of this type are considered by some to be limiting in their human-centricity as to what counts as intelligence and in the benchmarks for success they set for the development of AI (more on this later). The second type of definitions try to be free of human-centricity and define an intelligent agent or system, whatever its origin, makeup, or method, as:This type of definition also suggests the pursuit of goals, which could be given to the system, self-generated, or learned.13 That both types of definitions are employed throughout this volume yields insights of its own.These definitional distinctions notwithstanding, the term AI, much to the chagrin of some in the field, has come to be what cognitive and computer scientist Marvin Minsky called a "suitcase word."14 It is packed variously, depending on who you ask, with approaches for achieving intelligence, including those based on logic, probability, information and control theory, neural networks, and various other learning, inference, and planning methods, as well as their instantiations in software, hardware, and, in the case of embodied intelligence, systems that can perceive, move, and manipulate objects.Three questions cut through the discussions in this volume: 1) Where are we in AI's development? 2) What opportunities and challenges does AI pose for society? 3) How much about AI is really about us?Notions of intelligent machines date all the way back to antiquity.15 Philosophers, too, among them Hobbes, Leibnitz, and Descartes, have been dreaming about AI for a long time; Daniel Dennett suggests that Descartes may have even anticipated the Turing Test.16 The idea of computation-based machine intelligence traces to Alan Turing's invention of the universal Turing machine in the 1930s, and to the ideas of several of his contemporaries in the mid-twentieth century. But the birth of artificial intelligence as we know it and the use of the term is generally attributed to the now famed Dartmouth summer workshop of 1956. The workshop was the result of a proposal for a two-month summer project by John McCarthy, Marvin Minsky, Nathaniel Rochester, and Claude Shannon whereby "An attempt will be made to find how to make machines use language, form abstractions and concepts, solve kinds of problems now reserved for humans, and improve themselves."17In their respective contributions to this volume, "From So Simple a Beginning: Species of Artificial Intelligence" and "If We Succeed," and in different but complementary ways, Nigel Shadbolt and Stuart Russell chart the key ideas and developments in AI, its periods of excitement as well as the aforementioned AI winters. The current AI spring has been underway since the 1990s, with headline-grabbing breakthroughs appearing in rapid succession over the last ten years or so: a period that Jeffrey Dean describes in the title of his essay as a "golden decade," not only for the pace of AI development but also its use in a wide range of sectors of society, as well as areas of scientific research.18 This period is best characterized by the approach to achieve artificial intelligence through learning from experience, and by the success of neural networks, deep learning, and reinforcement learning, together with methods from probability theory, as ways for machines to learn.19A brief history may be useful here: In the 1950s, there were two dominant visions of how to achieve machine intelligence. One vision was to use computers to create a logic and symbolic representation of the world and our knowledge of it and, from there, create systems that could reason about the world, thus exhibiting intelligence akin to the mind. This vision was most espoused by Allen Newell and Hebert Simon, along with Marvin Minsky and others. Closely associated with it was the "heuristic search" approach that supposed intelligence was essentially a problem of exploring a space of possibilities for answers. The second vision was inspired by the brain, rather than the mind, and sought to achieve intelligence by learning. In what became known as the connectionist approach, units called perceptrons were connected in ways inspired by the connection of neurons in the brain. At the time, this approach was most associated with Frank Rosenblatt. While there was initial excitement about both visions, the first came to dominate, and did so for decades, with some successes, including so-called expert systems.Not only did this approach benefit from championing by its advocates and plentiful funding, it came with the suggested weight of a long intellectual tradition-exemplified by Descartes, Boole, Frege, Russell, and Church, among others-that sought to manipulate symbols and to formalize and axiomatize knowledge and reasoning. It was only in the late 1980s that interest began to grow again in the second vision, largely through the work of David Rumelhart, Geoffrey Hinton, James McClelland, and others. The history of these two visions and the associated philosophical ideas are discussed in Hubert Dreyfus and Stuart Dreyfus's 1988 Dædalus essay "Making a Mind Versus Modeling the Brain: Artificial Intelligence Back at a Branchpoint."20 Since then, the approach to intelligence based on learning, the use of statistical methods, back-propagation, and training (supervised and unsupervised) has come to characterize the current dominant approach.Kevin Scott, in his essay "I Do Not Think It Means What You Think It Means: Artificial Intelligence, Cognitive Work & Scale," reminds us of the work of Ray Solomonoff and others linking information and probability theory with the idea of machines that can not only learn, but compress and potentially generalize what they learn, and the emerging realization of this in the systems now being built and those to come. The success of the machine learning approach has benefited from the boon in the availability of data to train the algorithms thanks to the growth in the use of the Internet and other applications and services. In research, the data explosion has been the result of new scientific instruments and observation platforms and data-generating breakthroughs, for example, in astronomy and in genomics. Equally important has been the co-evolution of the software and hardware used, especially chip architectures better suited to the parallel computations involved in data- and compute-intensive neural networks and other machine learning approaches, as Dean discusses.Several authors delve into progress in key subfields of AI.21 In their essay, "Searching for Computer Vision North Stars," Fei-Fei Li and Ranjay Krishna chart developments in machine vision and the creation of standard data sets such as ImageNet that could be used for benchmarking performance. In their respective essays "Human Language Understanding & Reasoning" and "The Curious Case of Commonsense Intelligence," Chris Manning and Yejin Choi discuss different eras and ideas in natural language processing, including the recent emergence of large language models comprising hundreds of billions of parameters and that use transformer architectures and self-supervised learning on vast amounts of data.22 The resulting pretrained models are impressive in their capacity to take natural language prompts for which they have not been trained specifically and generate human-like outputs, not only in natural language, but also images, software code, and more, as Mira Murati discusses and illustrates in "Language & Coding Creativity." Some have started to refer to these large language models as foundational models in that once they are trained, they are adaptable to a wide range of tasks and outputs.23 But despite their unexpected performance, these large language models are still early in their development and have many shortcomings and limitations that are highlighted in this volume and elsewhere, including by some of their developers.24In "The Machines from Our Future," Daniela Rus discusses the progress in robotic systems, including advances in the underlying technologies, as well as in their integrated design that enables them to operate in the physical world. She highlights the limitations in the "industrial" approaches used thus far and suggests new ways of conceptualizing robots that draw on insights from biological systems. In robotics, as in AI more generally, there has always been a tension as to whether to copy or simply draw inspiration from how humans and other biological organisms achieve intelligent behavior. Elsewhere, AI researcher Demis Hassabis and colleagues have explored how neuroscience and AI learn from and inspire each other, although so far more in one than the other, as and have the success of the current approaches to AI, there are still many shortcomings and as well as problems in It is useful to on one such as when AI does not as or or or that can to or when it on or information about the world, or when it has such as of all of which can to a of public shortcomings have captured the attention of the wider public and as well as among there is an on AI and In recent years, there has been a of to principles and approaches to AI, as well as involving and such as the on AI, that to best important has been the of with to and - in the and developing AI in both and as has been well in recent This is an important in its own but also with to the of the resulting AI and, in its intersections with more the other there are limitations and problems associated with the that AI is not capable of if could to more more or more general AI. 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Artificial intelligence (AI) is a revolutionary driver of drug discovery and repurposing, providing new avenues to speed up pharmaceutical innovation and precision medicine. Conventional drug development is time-consuming, expensive, and usually limited by high attrition rates. Current advancements illustrate the way AI-based approaches— spanning machine learning, deep learning, natural language processing, and generative models—facilitate swift discovery of drug candidates for various diseases like COVID-19, Alzheimer's, cancer, multiple sclerosis, and pulmonary hypertension. AI aids in hypothesis generation, structure-based screening, biomarker stratification, and supply chain optimization, and even implements clinical data for real-world validation. Research emphasizes its contribution to the discovery of synergistic drug combinations, adaptive trial design augmentation, and verification of action mechanisms using bio-simulation and large language models. However, despite all these advances, challenges still abound with regard to data quality, model interpretability, ethical adoption, and regulatory buy-in. Nevertheless, AI-assisted repurposing is a cost-efficient avenue to find new uses for approved drugs, thereby shortening development timelines and increasing therapeutic possibilities. Together, these findings highlight AI's potential to transform drug discovery pipelines and shorten the bench-to-bedside gap. Future directions highlight interdisciplinary teaming, explainable AI models, and the incorporation of clinician feedback to optimize translational potential.

Artificial intelligence (AI) is emerging as a valuable complementary tool in small-molecule drug discovery, augmenting traditional methodologies rather than replacing them. This review examines the evolution of AI from early rule-based systems to advanced deep learning, generative models, diffusion models, and autonomous agentic AI systems, highlighting their applications in target identification, hit discovery, lead optimization, and safety prediction. We present both successes and failures to provide a balanced perspective. Notable achievements include baricitinib (BenevolentAI/Eli Lilly, an existing drug repurposed through AI-assisted analysis for COVID-19 and rheumatoid arthritis), halicin (MIT, preclinical antibiotic), DSP-1181 (Exscientia, discontinued after Phase I), and ISM001-055/rentosertib (Insilico Medicine, positive Phase IIa results). However, several AI-assisted compounds have also faced challenges in clinical development. DSP-1181 was discontinued after Phase I, despite a favorable safety profile, highlighting that the acceleration of discovery timelines by AI does not guarantee clinical success. Despite progress, challenges such as data quality, model interpretability, regulatory hurdles, and ethical concerns persist. We provide practical insights for integrating AI into drug discovery workflows, emphasizing hybrid human-AI approaches and the emergence of agentic AI systems that can autonomously navigate discovery pipelines. A critical evaluation of current limitations and future opportunities reveals that while AI offers significant potential as a complementary technology, realistic expectations and careful implementation are crucial for delivering innovative therapeutics.

It takes an average of 10-15 years to uncover and develop a new drug, and the process is incredibly time-consuming, expensive, difficult, and ineffective. In recent years the dramatic changes in the field of artificial intelligence (AI) have helped to overcome the challenges in the drug discovery pipeline. Artificial intelligence (AI) has taken root in various pharmaceutical sectors, from lead compound identification to clinical trials. Deep learning (DL) is a component of artificial intelligence (AI) that has excelled in many fields of Artificial intelligence (AI) research over the past decades. Its numerous applications in the realms of science and technology, especially in biomedicine and bioinformatics, are witnessed deep learning (DL) applications significantly accelerate drug discovery and pharmaceutical research in recent years, and their usefulness has exceeded expectations and shown good promise in tackling a range of issues with drug discovery. Deep learning (DL) holds great potential for drug development since it allows for sophisticated image interpretation, molecular structure and function prediction, and the automated creation of novel chemical entities with specific features. In the process of drug discovery, deep learning (DL) can be incorporated at all stages like identification of targets, prognostic biomarkers, drug designing and development, synergism and antagonism prediction, etc. This review summarizes various approaches of deep learning (DL) in drug discovery like deep generative models for drug discovery, deep learning (DL) tools for drug discovery, synergy prediction, and precision medicine.

Artificial Intelligence (AI) has become a transformative tool in scientific research, reshaping traditional methodologies by enabling advanced data analysis, hypothesis testing, and predictive modeling. The integration of machine learning (ML), deep learning (DL), and natural language processing (NLP) has significantly accelerated discoveries in medicine, physics, chemistry, environmental science, and other disciplines. AI-driven technologies allow researchers to process large datasets, identify complex patterns, and generate predictive insights with unprecedented accuracy and speed. These innovations have led to breakthroughs in drug discovery, climate modeling, quantum physics simulations, and genetic research, demonstrating AI’s potential to enhance efficiency, automation, and precision in scientific investigations. Despite its numerous advantages, AI-driven research presents challenges, including ethical concerns, algorithmic bias, data security risks, and high computational demands. The reliance on large datasets and complex AI models raises concerns about data privacy, model transparency, and fairness in scientific conclusions. Additionally, AI systems require high-performance computing resources, making accessibility and affordability key concerns for many research institutions. Addressing these challenges through robust regulatory frameworks, ethical AI development, and improved AI model interpretability is crucial for ensuring responsible AI-driven scientific exploration. This study explores AI’s impact on scientific research, analyzing its applications, benefits, and challenges. The findings are supported by statistical data and two tables, illustrating AI’s adoption trends, efficiency improvements, and transformative role in modern research. Future advancements, such as AI-augmented automation, AI-driven robotics, and interdisciplinary AI applications, will further revolutionize scientific inquiry, making AI an indispensable tool for data-driven discovery and innovation.

Introduction Artificial intelligence (AI) has emerged as a transformative tool in drug discovery, particularly in virtual screening (VS), a crucial initial step in identifying potential drug candidates. This article highlights the significance of AI in revolutionizing both ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) approaches, streamlining and enhancing the drug discovery process. Areas covered The authors provide an overview of AI applications in drug discovery, with a focus on LBVS and SBVS approaches utilized in prospective cases where new bioactive molecules were identified and experimentally validated. Discussion includes the use of AI in quantitative structure–activity relationship (QSAR) modeling for LBVS, as well as its role in enhancing SBVS techniques such as molecular docking and molecular dynamics simulations. The article is based on literature searches on studies published up to March 2025. Expert opinion AI is rapidly transforming VS in drug discovery, by leveraging increasing amounts of experimental data and expanding its scalability. These innovations promise to enhance efficiency and precision across both LBVS and SBVS approaches, yet challenges such as data curation, rigorous and prospective validation of new models, and efficient integration with experimental methods remain critical for realizing AI’s full potential in drug discovery.

Drug designing and development is an important area of research for pharmaceutical companies and chemical scientists. However, low efficacy, off-target delivery, time consumption, and high cost impose a hurdle and challenges that impact drug design and discovery. Further, complex and big data from genomics, proteomics, microarray data, and clinical trials also impose an obstacle in the drug discovery pipeline. Artificial intelligence and machine learning technology play a crucial role in drug discovery and development. In other words, artificial neural networks and deep learning algorithms have modernized the area. Machine learning and deep learning algorithms have been implemented in several drug discovery processes such as peptide synthesis, structure-based virtual screening, ligand-based virtual screening, toxicity prediction, drug monitoring and release, pharmacophore modeling, quantitative structure–activity relationship, drug repositioning, polypharmacology, and physiochemical activity. Evidence from the past strengthens the implementation of artificial intelligence and deep learning in this field. Moreover, novel data mining, curation, and management techniques provided critical support to recently developed modeling algorithms. In summary, artificial intelligence and deep learning advancements provide an excellent opportunity for rational drug design and discovery process, which will eventually impact mankind.Graphic abstractThe primary concern associated with drug design and development is time consumption and production cost. Further, inefficiency, inaccurate target delivery, and inappropriate dosage are other hurdles that inhibit the process of drug delivery and development. With advancements in technology, computer-aided drug design integrating artificial intelligence algorithms can eliminate the challenges and hurdles of traditional drug design and development. Artificial intelligence is referred to as superset comprising machine learning, whereas machine learning comprises supervised learning, unsupervised learning, and reinforcement learning. Further, deep learning, a subset of machine learning, has been extensively implemented in drug design and development. The artificial neural network, deep neural network, support vector machines, classification and regression, generative adversarial networks, symbolic learning, and meta-learning are examples of the algorithms applied to the drug design and discovery process. Artificial intelligence has been applied to different areas of drug design and development process, such as from peptide synthesis to molecule design, virtual screening to molecular docking, quantitative structure–activity relationship to drug repositioning, protein misfolding to protein–protein interactions, and molecular pathway identification to polypharmacology. Artificial intelligence principles have been applied to the classification of active and inactive, monitoring drug release, pre-clinical and clinical development, primary and secondary drug screening, biomarker development, pharmaceutical manufacturing, bioactivity identification and physiochemical properties, prediction of toxicity, and identification of mode of action.

Predictive modeling in reproductive medicine: Where will the future of artificial intelligence research take us?

Artificial intelligence (AI) has revolutionized the pharmaceutical industry, improving drug discovery, development, and personalized patient care. Through machine learning (ML), deep learning, natural language processing (NLP), and robotic automation, AI has enhanced efficiency, accuracy, and innovation in the field. The purpose of this review is to shed light on the practical applications and potential of AI in various pharmaceutical fields. These fields include medicinal chemistry, pharmaceutics, pharmacology and toxicology, clinical pharmacy, pharmaceutical biotechnology, pharmaceutical nanotechnology, pharmacognosy, and pharmaceutical management and economics. By leveraging AI technologies such as ML, deep learning, NLP, and robotic automation, this review delves into the role of AI in enhancing drug discovery, development processes, and personalized patient care. It analyzes AI's impact in specific areas such as drug synthesis planning, formulation development, toxicology predictions, pharmacy automation, and market analysis. Artificial intelligence integration into pharmaceutical sciences has significantly improved medicinal chemistry, drug discovery, and synthesis planning. In pharmaceutics, AI has advanced personalized medicine and formulation development. In pharmacology and toxicology, AI offers predictive capabilities for drug mechanisms and toxic effects. In clinical pharmacy, AI has facilitated automation and enhanced patient care. Additionally, AI has contributed to protein engineering, gene therapy, nanocarrier design, discovery of natural product therapeutics, and pharmaceutical management and economics, including marketing research and clinical trials management. Artificial intelligence has transformed pharmaceuticals, improving efficiency, accuracy, and innovation. This review highlights AI's role in drug development and personalized care, serving as a reference for professionals. The future promises a revolutionized field with AI-driven methodologies.

This chapter thoroughly examines the critical role of artificial intelligence (AI) in drug discovery and development, covering its potential, methodologies, real-world applications, and the challenges it presents. It begins with a comprehensive introduction to AI and its subfields, including machine learning (ML), deep learning (DL), and natural language processing (NLP). The chapter then outlines various AI algorithms such as regression, support vector machines, and neural networks. It also explains approaches for optimizing and validating AI models, with a focus on metrics used for their quantitative assessment. Next, the chapter highlights the impact of AI across different stages of the drug discovery and development process, showcasing examples of its use in AI-driven drug discovery companies and their innovative platforms. Challenges such as limited data availability, ethical concerns, and integrating AI with traditional methods are discussed, along with potential solutions like data augmentation and explainable AI (XAI). It also explores regulatory perspectives, particularly from the United States Food and Drug Administration (FDA), illustrating the growing relationship between AI and regulatory science. The chapter concludes with a forward-looking view on AI's future in drug discovery. AI is revolutionizing the field by automating tasks such as image analysis in pathology and radiology, improving diagnostic accuracy, and reducing human error. In clinical trials, AI is used to optimize trial design, select appropriate patient groups, and monitor real-time data, leading to faster decision-making. AI also plays a key role in analyzing scientific literature, helping researchers stay current with new advancements.

One area of study within machine learning and artificial intelligence (AI) seeks to create computer programs with intelligence that can mimic human focal processes in order to produce results. This technique includes data collection, effective data usage system development, conclusion illustration, and arrangements. Analysis algorithms that are learning to mimic human cognitive activities are the most widespread application of AI. Artificial intelligence (AI) studies have proliferated, and the field is quickly beginning to understand its potential impact on medical services and investigation. This review delves deeper into the pros and cons of AI across the healthcare and pharmaceutical research industries. Research and review articles published throughout the last few years were selected from PubMed, Google Scholar, and Science Direct, using search terms like 'artificial intelligence', 'drug discovery', 'pharmacy research', 'clinical trial', etc. This article provides a comprehensive overview of how artificial intelligence (AI) is being used to diagnose diseases, treat patients digitally, find new drugs, and predict when outbreaks or pandemics may occur. In artificial intelligence, neural networks and deep learning are some of the most popular tools; in clinical research, Bayesian non-parametric approaches hold promise for better results, while smartphones and the processing of natural languages are employed in recognizing patients and trial monitoring. Seasonal flu, Ebola, Zika, COVID-19, tuberculosis, and outbreak predictions were made using deep computation and artificial intelligence. The academic world is hopeful that AI development will lead to more efficient and less expensive medical and pharmaceutical investigations and better public services.