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AI-powered medicinal chemistry and translational drug development

Medicinal chemistry sits at the center of modern drug discovery, yet translating molecular designs into approved medicines remains slow, expensive, and prone to high attrition across the pipeline from target identification to clinical validation. Artificial intelligence (AI) is beginning to reshape this landscape by enabling large-scale integration, interpretation, and generation of chemical, biological, and clinical data for hypothesis generation, chemical space exploration, and iterative cycles of model-guided…

Chemical Society Reviews · Health

AI-powered medicinal chemistry and translational drug development

Evidence-backed problem

Artificial intelligence in drug discovery - what it is, where we stand and the path forward

Artificial intelligence (AI) in drug discovery has attracted increasing interest over the past decade. It is now time for a critical review of progress in the field: where did we advance - and where are we yet to see impact - when it comes to what matters in drug discovery, which is to deliver safer and more efficacious medicines to patients faster? Although a wide variety of AI methods have been developed, applied and benchmarked, evidence of their clinically relevant impact is, so far, disappointingly limited.…

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Evidence-backed gain

Sixteen AI-designed viruses offer a new route against drug-resistant bacteria

In a world first, scientists led by a team from Stanford University have created 16 viable viruses that do not exist in nature and were designed by AI. Their experiment, which is published in Science, could help in the fight against superbugs by allowing researchers to design customized viruses to kill drug-resistant bacteria. Thomas Inglesby and Moritz S. Hanke have published a Perspective piece on the work and its implications in the same edition of the journal.

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AI-based augmentation of oncology clinical trials

Oncology clinical trials are often characterized by slow accrual, high failure rates and limited generalizability, reflecting both biological complexity and operational inefficiencies. Advances in artificial intelligence (AI) - enabled by large-scale electronic health record datasets and machine learning methods - offer new opportunities to address these challenges across the clinical trial lifecycle. In this Review, we discuss applications of AI across pre-trial design, trial conduct, and post-trial inference a…

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Evaluating Artificial Intelligence Translation Tools for Language Equivalence of Oncology-Informed Consent Forms From English to Spanish

Approximately 8% of the US population speaks primary languages other than English. Limited English proficiency (LEP) contributes to under-representation of Hispanic patients in oncology clinical trials. Although certified translation services exist, they are time-consuming and costly. Artificial intelligence (AI)-generated translations of informed consent forms (ICFs) could provide low-cost alternatives, but data on accuracy and safety remain limited. We evaluated language equivalence of English-to-Spanish trans…

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Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance

Antimicrobial resistance is a constant threat to global public health, requiring innovative strategies for therapeutic target identification. Hence, this narrative review discusses the application of structural modeling and artificial intelligence in the functional prediction of proteins encoded by multidrug-resistant bacterial genomes. Tools such as AlphaFold and RoseTTAFold have enabled high-accuracy three-dimensional structure prediction, facilitating the annotation of hypothetical proteins and the identifica…

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Artificial intelligence and machine learning in pharmaceutical research and healthcare: Ethical challenges and a framework for responsible implementation

Background Artificial intelligence (AI) and machine learning (ML) are transforming pharmaceutical research and healthcare by enabling analysis of large-scale biomedical data and supporting data-driven decision-making. However, their rapid integration has introduced significant ethical, governance, and implementation challenges that remain insufficiently synthesized within a unified framework. Objective This work aims to synthesize the central ethical challenges and paradoxes associated with AI and ML in pharmace…

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Artificial Intelligence in Clinical Medicine: Challenges Across Diagnostic Imaging, Clinical Decision Support, Surgery, Pathology, and Drug Discovery

Aims/Background: The growing integration of artificial intelligence (AI) into clinical medicine has opened new possibilities for enhancing diagnostic accuracy, therapeutic decision-making, and biomedical innovation across several domains. This review is aimed to evaluate the clinical applications of AI across five key domains of medicine: diagnostic imaging, clinical decision support systems (CDSS), surgery, pathology, and drug discovery, highlighting achievements, limitations, and future directions. Methods: A…

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Artificial Intelligence in Clinical Medicine: Challenges Across Diagnostic Imaging, Clinical Decision Support, Surgery, Pathology, and Drug Discovery

AI-enabled drug and molecular discovery: computational methods, platforms, and translational horizons

The integration of artificial intelligence (AI) with bioinformatics has initiated a transformative shift in drug discovery, redefining how pharmaceutical research and development are conducted. This review examines both the current state and emerging prospects of AI-driven strategies across the drug discovery pipeline, from target identification and molecular design to clinical applications. Advances in machine learning, deep learning, graph neural networks, transformers, foundation models, and quantum computing…

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Artificial Intelligence (AI) Applications in Drug Discovery and Drug Delivery: Revolutionizing Personalized Medicine

Artificial intelligence (AI) encompasses a broad spectrum of techniques that have been utilized by pharmaceutical companies for decades, including machine learning, deep learning, and other advanced computational methods. These innovations have unlocked unprecedented opportunities for the acceleration of drug discovery and delivery, the optimization of treatment regimens, and the improvement of patient outcomes. AI is swiftly transforming the pharmaceutical industry, revolutionizing everything from drug developm…

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Embedded transparency in artificial intelligence: a prerequisite for equity and representation in AI-enabled clinical trials

Artificial intelligence is being embedded in clinical trial infrastructure, shaping who is identified, stratified, and analysed. Opaque models risk amplifying existing disparities in the evidence base. We argue that embedded transparency, the structural integration of ex ante interpretability, demographic auditability, documented uncertainty handling, and stakeholder-relative explanation, is a necessary, though not sufficient, condition for equitable AI-enabled trials, and propose governance recommendations acti…

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Embedded transparency in artificial intelligence: a prerequisite for equity and representation in AI-enabled clinical trials

Predictive value of the uric acid to high-density cholesterol ratio (UHR) combined with intact parathyroid hormone for protein-energy wasting after incident hemodialysis: a multicenter study

Protein-energy wasting (PEW) is common in incident hemodialysis patients and linked to poor outcomes. The uric acid/HDL-cholesterol ratio (UHR) and intact parathyroid hormone (iPTH) relate to metabolic, inflammatory, and nutritional disturbances, but their value for predicting PEW in incident hemodialysis is unclear. This retrospective multicenter study included 863 incident hemodialysis patients. PEW was defined according to the International Society of Renal Nutrition and Metabolism criteria. UHR and iPTH were…

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