Harnessing Artificial Intelligence in Drug Discovery and Alzheimer's Diagnosis: Tools, Applications, and Explainable Models for Next-Generation Therapeutics

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.

Drug design and development are crucial areas of study for chemists and pharmaceutical companies. Nevertheless, the significant expenses, lengthy process, inaccurate delivery, and limited effectiveness present obstacles and barriers that affect the development and exploration of new drugs. Moreover, big and complex datasets from clinical trials, genomics, proteomics, and microarray data also disrupt the drug discovery approach. The integration of Artificial Intelligence (AI) into drug design is both timely and crucial due to several pressing challenges in the pharmaceutical industry, including the escalating costs of drug development, high failure rates in clinical trials, and the increasing complexity of disease biology. AI offers innovative solutions to address these challenges, promising to improve the efficiency, precision, and success rates of drug discovery and development. Artificial intelligence (AI) and machine learning (ML) technology are crucial tools in the field of drug discovery and development. More precisely, the field has been revolutionized by the utilization of deep learning (DL) techniques and artificial neural networks (ANNs). DL algorithms & ML have been employed in drug design using various approaches such as physiochemical activity, polypharmacology, drug repositioning, quantitative structure-activity relationship, pharmacophore modeling, drug monitoring and release, toxicity prediction, ligand-based virtual screening, structure-based virtual screening, and peptide synthesis. The use of DL and AI in this field is supported by historical evidence. Furthermore, management strategies, curation, and unconventional data mining aided assistance in modern modeling algorithms. In summary, the progress made in artificial intelligence and deep learning algorithms offers a promising opportunity for the development and discovery of effective drugs, ultimately leading to significant benefits for humanity. In this review, several tools and algorithmic programs have been discussed which are being used in drug design along with the descriptions of the patents that have been granted for the use of AI in this field, which constitutes the main focus of this review and differentiates it fromalready published materials.

AI-driven innovations in Alzheimer's disease: Integrating early diagnosis, personalized treatment, and prognostic modelling

Integrating artificial intelligence (AI) into drug discovery revolutionizes pharmaceutical research by significantly accelerating the identification, optimization, and development of novel therapeutics. Conventional drug discovery methods, known for high costs, lengthy timelines, and low success rates, are increasingly being augmented by AI-based technologies, including machine learning (ML), deep learning (DL), and reinforcement learning (RL). These advanced computational approaches enhance key processes, such as target identification, virtual screening, de novo drug design, toxicity prediction, and the optimization of pharmacokinetic and pharmacodynamic profiles, dramatically increasing overall efficiency. AI-driven primary and secondary screening methods improve cell classification, compound prioritization, and drug-target interaction predictions, substantially shortening the progression from preclinical phases to clinical trials. Additionally, AI enables retrosynthesis prediction and reaction yield modeling, optimizing chemical synthesis pathways and reducing the need for resource-intensive experimental procedures. AI's integration into clinical trials has notably improved patient stratification, biomarker discovery, and adaptive trial designs, ultimately delivering more precise and economically feasible therapeutic interventions. Furthermore, AI supports polypharmacological approaches through multitarget drug discovery, drug repurposing (finding new uses for existing drugs), and adverse effect prediction, thereby advancing personalized medicine. Despite these transformative advantages, it's important to note that AI in drug discovery also has limitations, such as ensuring data quality, improving model interpretability, gaining regulatory acceptance, and addressing ethical concerns. This review comprehensively explores the impact of AI throughout the drug discovery pipeline, emphasizing its critical role in expediting the development of life-saving medications and outlining future directions for continued pharmaceutical innovation driven by AI.

Uncertainty quantification: Can we trust artificial intelligence in drug discovery?

The 2022 SLAS technology ten: Translating life sciences innovation.

The integration of Artificial Intelligence (AI) into drug discovery and development has revolutionized the pharmaceutical landscape by enabling faster, cost-effective, and data-driven innovations. Traditional drug discovery methods are time-consuming and expensive, often requiring over a decade and billions of dollars to bring a new drug to market. AI technologies such as Machine Learning (ML), Deep Learning (DL), and Natural Language Processing (NLP) significantly enhance each stage of the drug discovery pipeline—from target identification and virtual screening to lead optimization, toxicity prediction, and clinical trial design. By analyzing complex biological, chemical, and clinical datasets, AI facilitates the discovery of novel therapeutic targets, predicts molecular interactions, and improves drug safety and efficacy. Moreover, generative AI models accelerate de novo drug design, while AI-driven analytics enable personalized medicine and drug repurposing. Despite challenges such as data bias, interpretability, and regulatory constraints, AI’s transformative potential continues to reshape pharmaceutical research, offering a faster, more efficient, and precise approach to developing next-generation therapeutics.

Artificial intelligence: Machine learning approach for screening large database and drug discovery

Advances in Artificial Intelligence (AI)-assisted approaches in drug screening

Artificial Intelligence (AI) has emerged as a disruptive and transformative force in education as it offers potential benefits such as personalized learning, effective assessment methodologies, and automated administrative processes. This study examines the teachers' perspectives on AI integration in education, reflecting on their perceptions, prevalent challenges, and professional development practices required to empower the teachers with technical skills to ensure effective implementation of AI. A questionnaire was prepared, validated, and used to collect data from the teachers about their awareness and readiness to adopt emerging technologies such as AI, AR, and VR. Some open-ended questions were added to collect information regarding the challenges faced and supportive measures required for AI integration in Education.The research reveals that the majority of teachers reflected a positive attitude toward AI integration. Many educators realize that AI can fill quality gaps in education by making learning experiences more enriching, and student-centered, and enhancing assessment practice. Teachers also appreciate AI in terms of alleviating their burden and making the teaching-learning process student-centric. However, the report highlights major challenges faced by teachers in integrating AI in Education, including limited accessibility to AI-based resources, lack of training, ethical concerns, and data privacy. Concerns regarding resistance to change and infrastructure constraints complicate AI integration further. The study underscores the need for effective and professional training programs to equip and apprise teachers with the skills and confidence to integrate AI into teaching practices. Workshops, online courses, and hands-on training are preferred modes of professional development identified through the study. Moreover, Institutional policies must also align with the vision of NEP 2020 regarding AI in education. Policies also try to create friendly environments for using AI, reducing infrastructural bottlenecks or gaps, establishing ethical use guidelines, and involving teachers in processes of decision-making.This research has also emphasized the role of teachers in realizing AI’s potential and advocating for effective strategies needed to overcome challenges associated with AI Integration. By empowering teachers through adequate training and resources, the education sector can harness the power of AI to create an inclusive, effective, and future-ready learning environment.

Artificial Intelligence (AI) has emerged as a disruptive and transformative force in education as it offers potential benefits such as personalized learning, effective assessment methodologies, and automated administrative processes. This study examines the teachers' perspectives on AI integration in education, reflecting on their perceptions, prevalent challenges, and professional development practices required to empower the teachers with technical skills to ensure effective implementation of AI. A questionnaire was prepared, validated, and used to collect data from the teachers about their awareness and readiness to adopt emerging technologies such as AI, AR, and VR. Some open-ended questions were added to collect information regarding the challenges faced and supportive measures required for AI integration in Education.The research reveals that the majority of teachers reflected a positive attitude toward AI integration. Many educators realize that AI can fill quality gaps in education by making learning experiences more enriching, and student-centered, and enhancing assessment practice. Teachers also appreciate AI in terms of alleviating their burden and making the teaching-learning process student-centric. However, the report highlights major challenges faced by teachers in integrating AI in Education, including limited accessibility to AI-based resources, lack of training, ethical concerns, and data privacy. Concerns regarding resistance to change and infrastructure constraints complicate AI integration further. The study underscores the need for effective and professional training programs to equip and apprise teachers with the skills and confidence to integrate AI into teaching practices. Workshops, online courses, and hands-on training are preferred modes of professional development identified through the study. Moreover, Institutional policies must also align with the vision of NEP 2020 regarding AI in education. Policies also try to create friendly environments for using AI, reducing infrastructural bottlenecks or gaps, establishing ethical use guidelines, and involving teachers in processes of decision-making.This research has also emphasized the role of teachers in realizing AI’s potential and advocating for effective strategies needed to overcome challenges associated with AI Integration. By empowering teachers through adequate training and resources, the education sector can harness the power of AI to create an inclusive, effective, and future-ready learning environment.

Purpose This study examines how secondary school administrators can lead ethical artificial intelligence (AI) integration within environments demanding technological innovation and educational value preservation. Design/methodology/approach The study conducted a scoping review of literature (2018–2025) to analyze administrative functions across four established leadership dimensions: instructional, managerial, strategic, and relational. Sources were obtained from academic databases and grey literature, with 21 sources selected based on relevance to secondary education and administrative practice. Analysis is grounded in foundational leadership scholarship while examining contemporary AI integration challenges. Findings The analysis reveals a misalignment between AI's most frequent use (relational leadership functions) and where it may be most appropriately suited (managerial and strategic functions). AI integration creates distinct opportunities and risks across each leadership dimension, with equity concerns emerging consistently. Communication represents the primary AI use, despite being the most fundamentally human aspect of educational leadership. Cognitive offloading risks emerge when administrators delegate critical thinking tasks to AI systems, potentially attenuating leadership capabilities essential for educational effectiveness. Research limitations/implications This study relies on secondary data collection and English-language sources, creating Western-centric bias and limiting generalizability beyond North American contexts. The corpus of 21 sources reflects the nascent research state in this emerging field. The rapid evolution of AI capabilities means current findings may prove transitional as technology advances. Future empirical research should examine long-term cognitive effects of AI reliance on administrators, stakeholder trust implications when AI-mediated communications are detected, differential equity impacts across diverse school communities, cross-cultural implementation patterns, and effectiveness of hybrid governance approaches for AI integration in educational leadership. Practical implications Findings support implementing hybrid governance models that combine regulatory oversight with participatory decision-making between administrators and stakeholders. Professional development programs must balance AI literacy training with preserving human capabilities essential for authentic educational leadership. Administrator preparation programs require redesign to address cognitive offloading risks while maintaining relationship-building and cultural competence development. Educational leaders should prioritize AI applications in managerial and strategic functions while preserving human judgment in relational leadership contexts. Policy frameworks must address equity concerns and provide guidance for schools serving vulnerable populations who currently receive less AI implementation support. Social implications AI implementation without critical examination risks amplifying existing educational inequities, particularly affecting Indigenous, newcomer, and racialized communities. Democratic participation in AI boundary-setting becomes essential for maintaining institutional trust and stakeholder engagement. The misalignment between AI deployment and appropriate applications threatens the relational foundations of effective educational leadership. Originality/value The study provides the first systematic examination of AI integration across established educational leadership dimensions in secondary school contexts, addressing a critical research gap given that nearly 60% of K-12 principals use AI tools while fewer than 10% of schools have established AI policies.

Advancements in breast cancer therapy: Integrating AI tools for drug discovery and clinical trials.

The integration of artificial intelligence (AI) in education has the potential to revolutionize teaching and learning, particularly in the development of students’ critical thinking skills. This study explores science instructors' familiarity, perceptions, and experiences with using AI to enhance students' critical thinking skills, as well as the level of institutional support for AI integration in teaching. A quantitative survey was conducted among 20 science instructors from higher education institutions in Isabela, Philippines. The findings reveal that while instructors acknowledge AI's potential to improve educational outcomes, there is a significant gap in formal AI training and literacy among educators. Positive correlations were found between AI literacy, AI integration, and critical thinking development, suggesting that as AI literacy increases, AI integration and enhancement of critical thinking skills also increase. Regression analysis identified AI integration as a significant predictor of critical thinking development. Challenges remain in the effective implementation of AI, including concerns about overreliance on AI-generated responses and the need for clear assessment guidelines. Interestingly, years of teaching experience did not significantly influence participants’ AI literacy, perceptions, or integration. This study highlights the importance of developing comprehensive AI literacy programs for educators and integrating AI into curriculum structures to balance AI-enhanced learning with human-centered pedagogy. These findings emphasize the need for thoughtful implementation and ongoing research to effectively leverage AI in promoting critical thinking skills in science education.

The integration of artificial intelligence (AI) into drug discovery and personalized medicine has revolutionized the pharmaceutical industry by accelerating drug development and optimizing patient-specific treatments. Traditional drug discovery methods are often time-consuming, costly, and inefficient, with high attrition rates. AI-driven approaches leverage machine learning (ML), deep learning (DL), and big data analytics to streamline target identification, optimize lead compounds, and predict clinical outcomes with unprecedented accuracy. AI-based drug design, predictive analytics for pharmacokinetics, and toxicity assessment have significantly improved the efficiency of drug development pipelines. Furthermore, AI enables personalized medicine by analyzing multi-omics data, electronic health records, and real-world evidence to tailor treatments based on genetic, environmental, and lifestyle factors. Companies such as Atomwise, Insilico Medicine, and Tempus have demonstrated AI’s potential in identifying novel drug targets and designing personalized treatment regimens. However, challenges such as data privacy, algorithmic bias, and regulatory compliance remain key obstacles to widespread adoption. This review provides a comprehensive overview of AI’s role in transforming drug discovery and personalized medicine, addressing both its advantages and limitations while exploring future directions, including the integration of quantum computing and explainable AI. AI-driven innovations are poised to redefine pharmaceutical research, offering faster, safer, and more effective therapies for complex diseases.