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drug discovery

GeneTech 知识引擎共收录 163 篇相关科研实体，横跨 18 个垂直领域。数据来自 OpenAlex、arXiv、Crossref、PubMed、Europe PMC 等公开学术源，全部可溯源到原文。

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代表性文献（按质量分排序，前 60 条）

• Multi-omics and artificial intelligence for precision drug discovery and potential clinical applications
  2026 · AI 安全与对齐 · The integration of multiomics technologies with artificial intelligence (AI) has become a transformative force in modern precision medicine, particularly within drug discovery. Multiomics approaches, including genome-wid…
• Navigation of drug discovery via artificial intelligence
  2026 · 医疗人工智能 · Abstract Background The growing global health burden necessitates precise therapeutics to mitigate pathogenesis and severe complications, which are increasing daily. Recently emerging and re-emerging viral infectious dis…
• The Role of Nitrogen-Containing Compounds in Chemical Neuroscience: Implications for Drug Development
  2026 · 脑科学 · The study explores the crucial biological function of nitrogen in cyclic and acyclic structures with resonance potential, including tetrazoles, pyrroles, piperidines, and carbamates, within the realm of chemical neurosci…
• Digital twins for accelerating drug discovery and development: opportunities and challenges.
  2026 · 数字孪生 · Digital twins can revolutionize drug development and personalized care by accelerating timelines, reducing costs and failure rates, and potentially improving the safety and efficacy of new therapies. In this review, we e…
• Quantum-classical generative models for drug design
  2026 · 量子材料 · Abstract In molecular research, the modelling and analysis of molecules through simulation is an important part that has a direct influence on medical development, material science and drug discovery. The processing powe…
• Computational design of dynamic biosensors for emerging synthetic opioids
  2026 · 合成生物与生物制造 · Nitazenes are an emergent class of synthetic opioids that often rival or exceed fentanyl in their potency. These compounds have been detected internationally in illicit drugs and are the cause of increasing numbers of ho…
• Biomolecular Interaction Prediction: The Era of AI
  2025 · AI 安全与对齐 · Predicting biomolecular interactions is a crucial task in drug discovery and molecular biology. Deep learning, with its ability to learn complex patterns from large datasets, has shown promising results in predicting bio…
• AlphaFold3: An Overview of Applications and Performance Insights
  2025 · AI 安全与对齐 · AlphaFold3, the latest release of AlphaFold developed by Google DeepMind and Isomorphic Labs, was designed to predict protein structures with remarkable accuracy. AlphaFold3 enhances our ability to model not only single …
• AI-driven discovery of dual antiaging and anti-AD therapeutics via PROTAC target deconvolution of a super-enhancer–regulated axis
  2025 · AI 安全与对齐 · The lack of safe, durable therapeutics that act against both biological aging and Alzheimer's disease is an unmet clinical need. To bridge this gap, we devised an artificial intelligence (AI)-enabled approach that pairs …
• LLMs and AI Life Models for Traditional Chinese Medicine-derived Geroprotector Formulation
  2025 · AI 安全与对齐 · Traditional Chinese Medicine (TCM) represents a vast repository of therapeutic knowledge, but its integration with modern drug discovery remains challenging due to fundamental differences in theoretical frameworks. We de…
• Evaluation Beyond Goodness of Fit: Biophysical Alignment of AI Models for Kinase-Centric Drug Discovery
  2025 · AI 安全与对齐 · The potential of machine learning (ML) to accelerate modern drug discovery is widely recognized, especially when using ML to reason about the binding of small drug-like molecules to proteins. In order to assess whether s…
• AI Methods for Antimicrobial Peptides: Progress and Challenges
  2025 · AI 驱动科学发现 · Antimicrobial peptides (AMPs) are promising candidates to combat multidrug-resistant pathogens. However, the high cost of extensive wet-lab screening has made AI methods for identifying and designing AMPs increasingly im…
• Deep learning and artificial intelligence for drug discovery, application, challenge, and future perspectives
  2025 · 医疗人工智能 · This review will examine how artificial intelligence, profound learning technologies, has affected drug discovery. Deep learning technology (DLT), a sub-field of AI that uses intricate algorithms and enormous datasets, i…
• Artificial intelligence for natural product drug discovery and development: current landscape, applications, and future directions
  2025 · 医疗人工智能 · Artificial intelligence accelerates natural product discovery in oncology, infection, inflammation, and neuroprotection by enabling activity prediction, mechanism inference, and prioritization. These approaches include t…
• Ophthalmic drug discovery and development using artificial intelligence and digital health technologies
  2025 · 医疗人工智能 · Globally, drug discovery and development programs are complex, multi-decade long and prohibitively expensive. Artificial intelligence (AI) and other digital health technologies have the potential to enhance and accelerat…
• Integrating Model‐Informed Drug Development With AI : A Synergistic Approach to Accelerating Pharmaceutical Innovation
  2025 · 医疗人工智能 · The pharmaceutical industry constantly strives to improve drug development processes to reduce costs, increase efficiencies, and enhance therapeutic outcomes for patients. Model-Informed Drug Development (MIDD) uses math…
• Computational Modeling of Pharmaceuticals with an Emphasis on Crossing the Blood–Brain Barrier
  2025 · 仿生智能 · The discovery and development of new pharmaceutical drugs is a costly, time-consuming, and highly manual process, with significant challenges in ensuring drug bioavailability at target sites. Computational techniques are…
• Advancements in Single-Molecule Fluorescence Detection Techniques and Their Expansive Applications in Drug Discovery and Neuroscience
  2025 · 脑科学 · Single-molecule fluorescence technology stands at the forefront of scientific research as a sophisticated tool, pushing the boundaries of our understanding. This review comprehensively summarizes the technological advanc…
• Established and emerging new approach methodologies in neuroscience
  2025 · 脑科学 · The increasing need for ethical, human-relevant, and efficient alternatives to animal testing is driving the development of New Approach Methodologies (NAMs) in safety assessment and drug development. However, the inhere…
• Ophthalmic drug discovery and development using artificial intelligence and digital health technologies
  2025 · 数字孪生 · Globally, drug discovery and development programs are complex, multi-decade long and prohibitively expensive. Artificial intelligence (AI) and other digital health technologies have the potential to enhance and accelerat…
• The Potential of Artificial Intelligence in Pharmaceutical Innovation: From Drug Discovery to Clinical Trials
  2025 · 数字孪生 · Artificial intelligence (AI) is a subfield of computer science focused on developing systems that can execute tasks traditionally associated with human intelligence. AI systems work through algorithms based on rules or i…
• Artificial Intelligence Driven Applications in Analytical Chemistry, Drug Discovery, and Food Science: Advancements, Outlook, and Challenges
  2025 · 具身智能 · Abstract Artificial intelligence (AI) has grown widely into diverse areas of research over the last decade. Publications distributed over the years disclose that biochemistry and analytical chemistry are incorporating AI…
• Empowering biomedical discovery with AI agents
  2024 · AI Agent 生态 · We envision "AI scientists" as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate AI models and biomedical tools with experimental platforms. …
• Augmenting large language models with chemistry tools
  2024 · AI 安全与对齐 · Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in s…
• PPB-Affinity: Protein-Protein Binding Affinity dataset for AI-based protein drug discovery
  2024 · AI 安全与对齐 · Prediction of protein-protein binding (PPB) affinity plays an important role in large-molecular drug discovery. Deep learning (DL) has been adopted to predict the changes of PPB binding affinities upon mutations, but the…
• Advances in AI for Protein Structure Prediction: Implications for Cancer Drug Discovery and Development.
  2024 · AI 驱动科学发现 · Recent advancements in AI-driven technologies, particularly in protein structure prediction, are significantly reshaping the landscape of drug discovery and development. This review focuses on the question of how these t…
• Recent Advances in Quantum Computing for Drug Discovery and Development
  2024 · 生物计算 · The preservation of human health is of utmost importance, and unrestricted availability of medications is essential for the sustenance of overall wellness. Pharmaceuticals, which consist of a wide range of therapeutic su…
• A hybrid quantum computing pipeline for real world drug discovery
  2024 · 生物计算 · Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of q…
• Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank
  2024 · 生物计算 · Drug-induced cardiotoxicity (DICT) is a major concern in drug development, accounting for 10-14% of postmarket withdrawals. In this study, we explored the capabilities of chemical and biological data to predict cardiotox…
• Role of artificial intelligence in revolutionizing drug discovery
  2024 · 医疗人工智能 · The application of artificial intelligence (AI) in medicine, particularly through machine learning (ML), marked a significant progression in drug discovery. AI acts as a powerful catalyst in narrowing the gap between dis…
• Recent advances in Alzheimer’s disease: mechanisms, clinical trials and new drug development strategies
  2024 · 仿生智能 · Alzheimer's disease (AD) stands as the predominant form of dementia, presenting significant and escalating global challenges. Its etiology is intricate and diverse, stemming from a combination of factors such as aging, g…
• Recent advances in Alzheimer’s disease: mechanisms, clinical trials and new drug development strategies
  2024 · 脑科学 · Alzheimer's disease (AD) stands as the predominant form of dementia, presenting significant and escalating global challenges. Its etiology is intricate and diverse, stemming from a combination of factors such as aging, g…
• Immunomodulatory Compounds from the Sea: From the Origins to a Modern Marine Pharmacopoeia
  2024 · 深海科技 · From sea shores to the abysses of the deep ocean, marine ecosystems have provided humanity with valuable medicinal resources. The use of marine organisms is discussed in ancient pharmacopoeias of different times and geog…
• Deep phenotypic profiling of neuroactive drugs in larval zebrafish
  2024 · 深海科技 · Behavioral larval zebrafish screens leverage a high-throughput small molecule discovery format to find neuroactive molecules relevant to mammalian physiology. We screen a library of 650 central nervous system active comp…
• Navigating the Computational Seas: A Comprehensive Overview of Molecular Docking Software in Drug Discovery
  2024 · 深海科技 · Molecular docking software is an indispensable tool in the dynamic landscape of computational biology and drug discovery. This software facilitates the simulation and prediction of interactions between small molecules an…
• Artificial Intelligence (AI) Applications in Drug Discovery and Drug Delivery: Revolutionizing Personalized Medicine
  2024 · 数字孪生 · 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…
• Recent Advances in Quantum Computing for Drug Discovery and Development
  2024 · 量子计算 · The preservation of human health is of utmost importance, and unrestricted availability of medications is essential for the sustenance of overall wellness. Pharmaceuticals, which consist of a wide range of therapeutic su…
• A hybrid quantum computing pipeline for real world drug discovery
  2024 · 量子计算 · Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of q…
• High‐throughput screening and biological display technology: Applications in molecular imaging
  2023 · 生物计算 · Abstract Molecular imaging plays important roles in many fields, including disease diagnosis, therapeutic efficacy evaluation, intraoperative imaging guidance, drug metabolism monitoring, and patient selection for approp…
• Generative artificial intelligence empowers digital twins in drug discovery and clinical trials
  2023 · 医疗人工智能 · INTRODUCTION: The concept of Digital Twins (DTs) translated to drug development and clinical trials describes virtual representations of systems of various complexities, ranging from individual cells to entire humans, an…
• Revolutionizing peptide‐based drug discovery: Advances in the post‐AlphaFold era
  2023 · 医疗人工智能 · Peptide-based drugs offer high specificity, potency, and selectivity. However, their inherent flexibility and differences in conformational preferences between their free and bound states create unique challenges that ha…
• Discovery of a Novel DCAF1 Ligand Using a Drug–Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets
  2023 · 医疗人工智能 · E3 ubiquitin ligases. The WDR domain of DCAF1 serves as a binding platform for substrate proteins and is also targeted by HIV and SIV lentiviral adaptors to induce the ubiquitination and proteasomal degradation of antivi…
• Artificial Intelligence and Machine Learning Technology Driven Modern Drug Discovery and Development
  2023 · 深海科技 · The discovery and advances of medicines may be considered as the ultimate relevant translational science effort that adds to human invulnerability and happiness. But advancing a fresh medication is a quite convoluted, co…
• Quantum computing for near-term applications in generative chemistry and drug discovery
  2023 · 量子计算 · In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; o…
• Recent Advances in Quantum Computing for Drug Discovery and Development
  2023 · 量子计算 · Drug discovery and development is a time-consuming and cost-intensive process. Computer-aided drug design can speed up the timeline and reduce costs by decreasing the number of necessary biochemical experiments. The numb…
• Multicomponent Reaction-Assisted Drug Discovery: A Time- and Cost-Effective Green Approach Speeding Up Identification and Optimization of Anticancer Drugs
  2023 · 合成生物与生物制造 · Multicomponent reactions (MCRs) have emerged as a powerful strategy in synthetic organic chemistry due to their widespread applications in drug discovery and development. MCRs are flexible transformations in which three …
• Nature meets machine: the AI renaissance in natural product drug discovery
  2026 · AI 安全与对齐 · Natural products (NPs) have long served as a cornerstone of drug discovery, yielding landmark therapeutics such as paclitaxel and artemisinin and providing sustained access to biologically relevant chemical space. Despit…
• Quantum Theory in Drug Discovery: From Atomic Structure to Molecular Interactions
  2026 · AI 驱动科学发现 · This extensive guide provides a deep dive into the application of quantum theory within pharmaceutical research and development, bridging the gap between fundamental atomic physics and advanced drug design. The article f…
• Quantum Theory in Drug Discovery: From Atomic Structure to Molecular Interactions
  2026 · AI 驱动科学发现 · This extensive guide provides a deep dive into the application of quantum theory within pharmaceutical research and development, bridging the gap between fundamental atomic physics and advanced drug design. The article f…
• ProteinFP: A Multi-Module Pipeline for Protein Function Prediction and Drug Discovery
  2026 · AI 驱动科学发现 · ProteinFP is a comprehensive, modular Python pipeline for automated protein function prediction and computational drug candidate design. Given a UniProt accession, it integrates 21+ analysis modules spanning structural b…
• ProteinFP: A Multi-Module Pipeline for Protein Function Prediction and Drug Discovery
  2026 · AI 驱动科学发现 · ProteinFP is a comprehensive, modular Python pipeline for automated protein function prediction and computational drug candidate design. Given a UniProt accession, it integrates 21+ analysis modules spanning structural b…
• Quantum Theory in Drug Discovery: From Atomic Structure to Molecular Interactions
  2026 · 生物计算 · This extensive guide provides a deep dive into the application of quantum theory within pharmaceutical research and development, bridging the gap between fundamental atomic physics and advanced drug design. The article f…
• Quantum Theory in Drug Discovery: From Atomic Structure to Molecular Interactions
  2026 · 生物计算 · This extensive guide provides a deep dive into the application of quantum theory within pharmaceutical research and development, bridging the gap between fundamental atomic physics and advanced drug design. The article f…
• From Prediction to Physics: The Last Mile of AI in Biomedicine ——How Physical Probes Bridge the Gap Between Computational Forecasts and Experimental Reality
  2026 · 医疗人工智能 · Artificial intelligence has transformed biomedicine. AI models now predict protein structures, design functional proteins, discover drug candidates, and diagnose diseases from medical images with remarkable accuracy. Yet…
• From Prediction to Physics: The Last Mile of AI in Biomedicine ——How Physical Probes Bridge the Gap Between Computational Forecasts and Experimental Reality
  2026 · 医疗人工智能 · Artificial intelligence has transformed biomedicine. AI models now predict protein structures, design functional proteins, discover drug candidates, and diagnose diseases from medical images with remarkable accuracy. Yet…
• From Selective Toxicity to the Druggable Genome: A Narrative Review of Medicinal Chemistry's Century of Design
  2026 · 基因技术工具 · Medicinal chemistry---the discipline that turns molecules into medicines---moved from Ehrlich's magic bullet and Albert's selective toxicity through Hansch's quantitative structure-activity revolution to the druggable ge…
• From Selective Toxicity to the Druggable Genome: A Narrative Review of Medicinal Chemistry's Century of Design
  2026 · 基因技术工具 · Medicinal chemistry---the discipline that turns molecules into medicines---moved from Ehrlich's magic bullet and Albert's selective toxicity through Hansch's quantitative structure-activity revolution to the druggable ge…
• Computational Biology vs Bioinformatics: A 2025 Guide for Biomedical Researchers
  2026 · 基因技术工具 · This comprehensive guide for biomedical researchers and drug development professionals delineates the distinct yet complementary roles of bioinformatics and computational biology. Bioinformatics is defined as the field f…
• Computational Biology vs Bioinformatics: A 2025 Guide for Biomedical Researchers
  2026 · 基因技术工具 · This comprehensive guide for biomedical researchers and drug development professionals delineates the distinct yet complementary roles of bioinformatics and computational biology. Bioinformatics is defined as the field f…
• Grand Challenges and Future Directions in Chemical Biology: A 2025 Perspective on Interdisciplinary Innovation
  2026 · 基因技术工具 · This comprehensive whitepaper examines the pivotal grand challenges and emerging frontiers defining chemical biology in 2025. Positioned at the intersection of chemistry, biology, and physics, the field leverages synthet…

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