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drug discovery

GeneTech 知识引擎共收录 2093 篇相关科研实体，横跨 30 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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• AI agents in drug discovery: A review of evolution, applications, and future directions.
  2026 · AI Agent 生态 · Artificial intelligence (AI) agents represent a paradigm shift in pharmaceutical research, moving the field from narrow drug-protein affinity modeling toward systems-biology-level evaluation in which autonomous, multi-do…
• Prompt-to-Pill: Multi-Agent Drug Discovery and Clinical Simulation Pipeline.
  2026 · AI Agent 生态 · This study presents a proof-of-concept, comprehensive, modular framework for AI-driven drug discovery (DD) and clinical trial simulation, spanning from target identification to virtual patient recruitment. Synthesized fr…
• Artificial Intelligence for Discovery in Life Sciences.
  2026 · AI Agent 生态 · Artificial intelligence is becoming a transformative tool in life sciences, not just by improving the results of existing technologies but also by introducing fundamental new ways of discovery. Initially applied to denoi…
• Peptide Therapeutics for Solid Tumors: Functional Classes, AI-Enhanced Discovery and Clinical Advances.
  2026 · AI 驱动科学发现 · Solid tumors, the most prevalent form of malignancy, pose therapeutic challenges distinct from hematologic malignancies due to their complex biology, including high tumor heterogeneity, a dense extracellular matrix (ECM)…
• [Artificial intelligence-based mining of antimicrobial peptides in the microbiome].
  2026 · AI 驱动科学发现 · Antimicrobial peptides (AMPs) are small-molecule polypeptides with broad-spectrum antimicrobial activity that are induced by the innate immune system of organisms and constitute a crucial component of the innate immune d…
• DELPHAI, AI Agent for Predicting Drug Response and Resistance
  2025 · AI Agent 生态 · Abstract Patient-derived organoids preserve critical tumor features and drug sensitivity patterns that mirror patient clinical responses, enabling single-cell RNA sequencing analysis of drug responses. Analyzing these pe…
• Integrating AI with Plant Functional Genomics
  2026 · 智慧农业 · The advances in artificial intelligence (AI) have revolutionized plant functional genomics research to the extent of enabling high-resolution and large-scale analysis of complex molecular data. This chapter explores the …
• Smart Coffee Farming: Inovasi IoT dan AI untuk Produktivitas Perkebunan Kopi
  2026 · 智慧农业 · Sektor pertanian memiliki peran penting dalam perekonomian nasional, khususnya komoditas kopi yang berkembang sejak diperkenalkan oleh Belanda di Indonesia. Di Jawa Barat, perkebunan kopi seperti di Manglayang umumnya di…
• Smart Agriculture Prototype : An IoT - Controlled System for Lightning and Nutrient Management in Dragon Fruit Farming
  2026 · 智慧农业 · Perkembangan teknologi mendorong sektor pertanian untuk beradaptasi menuju sistem yang lebih cerdas, efisien, dan terintegrasi. Buah naga salah satu komoditas bernilai ekonomi tinggi, membutuhkan pengelolaan intensitas c…
• Optimalisasi Potensi Kelompok Wanita Tani Indah Lestari Sumberjo melalui Edukasi Smart Farming Berbasis AI
  2026 · 智慧农业 · Kelompok Wanita Tani (KWT) Indah Lestari menghadapi berbagai kendala dalam mengelola kegiatan pertanian, antara lain rendahnya literasi teknologi, keterbatasan sarana digital, dan minimnya pendampingan teknis dalam pener…
• Pendampingan Petani Melalui Aplikasi Smart Farming “GermasTani” di Desa Sukorejo Kabupaten Jember
  2026 · 智慧农业 · Salah satu desa di Kabupaten Jember yang masih menggunakan cara usahatani konvensional adalah Desa Sukorejo Kecamatan Bangsalsari. Kegiatan usahatani dilakukan secara turun temurun dan konvensional tanpa menggunakan Good…
• 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…
• AI IN DRUG DISCOVERY
  2026 · AI 驱动科学发现 · Drug discovery is a multifaceted and resource-intensive process traditionally marked by long development timelines, high financial costs, and significant attrition rates. The integration of Artificial Intelligence (AI) h…
• MOLECULAR DOCKING IN DRUG DISCOVERY: THEORY, METHODS, AND AI INTEGRATION
  2026 · AI 驱动科学发现 · Molecular docking has become an indispensable technique in computer-aided drug design (CADD), offering predictive insights into how small molecules interact with biological macromolecules. By integrating computational ch…
• MOLECULAR DOCKING USING AI: FROM TRADITIONAL METHODS TO DEEP LEARNING-DRIVEN DRUG DISCOVERY
  2026 · AI 驱动科学发现 · Molecular docking has emerged as a crucial computational technique in structure-based drug design, for the prediction of protein-ligand binding interactions critical for therapeutic development. Traditional docking metho…
• Foundation models and AI agents in oncology drug discovery
  2026 · AI 驱动科学发现 · Oncology drug discovery remains limited by high attrition, slow experimental iteration and weak translation from preclinical models to clinical benefit. This review examines how AI is restructuring that process through t…
• An introduction to GitHub and its significance for AI-driven drug discovery
  2026 · AI 驱动科学发现 · Introduction GitHub has become essential to AI-driven drug discovery by facilitating code sharing, collaboration, and reproducible workflows. As more tools for screening, modeling, and data-driven decision-making are hos…
• MARINE ALKALOIDS IN DRUG DISCOVERY AND ARTIFICIAL INTELLIGENCE
  2026 · AI 驱动科学发现 · Marine alkaloids are an enriching source of bioactive compounds, getting attention for their isolation and identification towards novel drug analogs. However, their low supply, lengthy and costly traditional methods of i…
• Fostering Empathy and Enhancing Creativity in Human-AI Agent Dialogues
  2025 · AI Agent 生态 · This article elucidates the process by which empathy is fostered, and creativity is promoted in designers' thoughts through dialogues between AI agents and humans. By constructing a knowledge graph and employing nudge th…
• PERBEDAAN INTENSITAS NAUNGAN DAN VARIETAS TERHADAP SERANGAN HAMA DAN PENYAKIT PADA TANAMAN STROBERI (Fragaria L)
  2025 · 智慧农业 · Pengembangan stroberi di dataran rendah Indonesia masih terbatas, tetapi bisa menjadi peluang untuk memperluas area budidaya stroberi. Budidaya stroberi di dataran rendah akan menghadapi tantangan baru, terutama serangan…
• INOVASI SMART FARMING OPTIMALISASI BAWANG MERAH HIDROPONIK BERBASIS IOT DAN MACHINE LEARNING
  2025 · 智慧农业 · Desa Berastagi memiliki potensi sumber daya alam yang luar biasa, dan masyarakatnya terdiri dari mayoritas petani dan didukung oleh BUMD. Namun, desa ini masih menerapkan pertanian konvensional dan belum menerapkan tekno…
• 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…
• Discovery of Novel Celecoxib Polymorphs Using AIMNet2 Machine Learning Interatomic Potential
  2025 · AI 驱动科学发现 · Polymorphism plays a pivotal role in defining the solid-state properties of pharmaceutical compounds, yet the discovery and accurate energy ranking of polymorphs remain a challenge. Here, we leverage a fine-tuned machine…
• Meta-Modeling with Drug Discovery Stack Regressor for Drug Discovery: An Explainable AI Perspective
  2025 · AI 驱动科学发现 · Introduction: Drug discovery faces persistent challenges, including the need to handle heterogeneous datasets, extended timelines, and difficulties in accurately predicting drug-target in-teractions. These issues hinder …
• AI IN DRUG DISCOVERY: SURVEY ON HOW AI CAN BE USED TO FASTEN DRUG DISCOVERY. A BIBLIOMETRIC ANALYSIS
  2025 · AI 驱动科学发现 · Background: Artificial intelligence (AI) in drug discovery is emerging as a transformative force, promising to revolutionize the development of new therapeutic agents. The increasing integration of AI techniques highligh…
• AI and Computational Chemistry in Phytochemical Drug Discovery
  2025 · AI 驱动科学发现 · The landscape of modern drug discovery is undergoing a paradigm shift, with computational tools at the forefront of transforming the way new therapeutics are identified, developed, and optimized. Traditional methods of d…
• Integrating Protein Structure Prediction and Bayesian Optimization for Peptide Design
  2024 · AI 驱动科学发现 · Peptide design, with the goal of identifying peptides possessing unique biological properties, stands as a crucial challenge in peptide-based drug discovery. While traditional and computational methods have made signific…
• 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…
• 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. …
• Pemberdayaan Kemitraan Masyarakat Petani: Penerapan Multi Cropping dan Smart Farming di Dusun Cihieum, Desa Sukanagalih Cianjur, Jawa Barat
  2024 · 智慧农业 · <p><em>Biaya produksi yang tinggi dibandingkan dengan penjualan merupakan masalah yang dihadapi petani dusun Cihieum Kampung Cibeureum, desa Sukanagalih. Penyebabnya adalah biaya sewa lahan, kebutuhan pupuk, …
• RANCANG BANGUN SMART FARMING PADA TANAMAN KACANG BERBASIS INTERNET OF THINGS (IOT)
  2024 · 智慧农业 · Pertanian adalah sektor penting dalam ekonomi global yang menghadapi tantangan cuaca tidak menentu. Tanaman kacang tanah, sebagai komoditas penting, memerlukan air dan nutrisi yang tepat untuk tumbuh optimal. Cuaca yang …
• ОСНОВНЫЕ НАПРАВЛЕНИЯ РОБОТИЗАЦИИ ЗЕМЛЕДЕЛИЯ
  2024 · 智慧农业 · Рассмотрены основные аспекты роботизации агрохимического обслуживания интенсивного земледелия, вклю- чая технологии точного земледелия. Доказана необходимость коренной автоматизации сельскохозяйственного производства из-…
• 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…
• Advancing Drug Discovery through Integrative Computational Models and AI Technologies
  2024 · AI 驱动科学发现 · The intricate, costly, and time-intensive nature of traditional drug discovery processes hinders the development of novel pharmaceuticals. This research illustrates a comprehensive approach integrating advanced computati…
• Pembuatan smart urban farming berbasis internet of things untuk kelompok tani
  2023 · 智慧农业 · Masyarakat yang tergabung dalam kelompok tani di bawah binaan Dinas ketahanan pangan dan pertanian (DKPP) surabaya seluruhnya bertani secara konvensional. Pertanian di wilayah perkotaan memiliki tantangan tersendiri, sep…
• Implementasi Teknologi Smart Farming Budidaya Jamur Di Kelompok Tani Elok Mekar Sari Surabaya
  2023 · 智慧农业 · Budidaya jamur tiram di Kelompok Tani Elok Mekar Sari di Kelurahan Semolowaru, Surabaya tidak hanya memberdayakan masyarakat sekitar menjadi masyarakat yang lebih produktif, tetapi juga memberikan alternatif untuk menjad…
• Nikolas: AI Agent for Semi-Autonomous Catalyst Discovery Using the PRISM Meta-Cognitive Architecture
  2026 · AI Agent 生态 · The discovery of efficient catalysts for CO 2 reduction is critical for addressing climate change, yet traditional approaches rely on expensive noble metals and time consuming trial-and-error experimentation. We present …
• Kuhfeldrf/UniProt_Search: Librarian Agent v1.0.0 - Automated Bioactive Peptide Literature Search and MBPDB Update Tool
  2026 · AI Agent 生态 · Librarian Agent: Automated Bioactive Peptide Literature Search and MBPDB Update Tool Version 1.0.0 — Initial public release Overview This tool automates the discovery and documentation of milk-derived bioactive peptides …
• Kuhfeldrf/UniProt_Search: Librarian Agent v1.0.0 - Automated Bioactive Peptide Literature Search and MBPDB Update Tool
  2026 · AI Agent 生态 · Librarian Agent: Automated Bioactive Peptide Literature Search and MBPDB Update Tool Version 1.0.0 — Initial public release Overview This tool automates the discovery and documentation of milk-derived bioactive peptides …
• 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…
• AI TOOLS FOR DRUG DISCOVERY
  2026 · AI 安全与对齐 · The pharmaceutical industry is experiencing a revolutionary transformation through the integration of artificial intelligence (AI) and machine learning (ML) technologies in drug discovery and development processes. This …
• Pengaruh Kesehatan Keselamatan Kerja (K3) dan Motivasi Kerja terhadap Kinerja Pegawai UPTD Sistem PengelolaanAir Limbah Domestik Kota Cimahi
  2026 · AI 安全与对齐 · Tujuan dari penelitian ini adalah untuk menganalisis pengaruh kesehatan keselamatan kerja (K3) serta motivasi kerja terhadap kinerja pegawai secara parsial maupun simultan. Dengan 41 peserta, survei ini menggunakan tekni…
• AI TOOLS FOR DRUG DISCOVERY
  2026 · AI 驱动科学发现 · The pharmaceutical industry is experiencing a revolutionary transformation through the integration of artificial intelligence (AI) and machine learning (ML) technologies in drug discovery and development processes. This …
• AI and Human Intuition in Drug Discovery
  2026 · AI 驱动科学发现 · Artificial intelligence (AI) is transforming the drug discovery process by enabling rapid analysis of complex biological data, predicting drug-target interactions, optimizing lead compounds, and accelerating candidate se…
• Physics-inspired explainable AI for mechanistic and decision support in drug discovery
  2026 · AI 驱动科学发现 · Explainable artificial intelligence (XAI) is increasingly recognized as essential for trustworthy drug discovery, yet many approaches remain post hoc and correlational. This review examines physics-inspired XAI as a fram…
• Role of AI in Drug Discovery
  2026 · AI 驱动科学发现 · Background: The pharmaceutical industry is undergoing rapid digital transformation, generating vast and complex datasets that challenge traditional drug discovery workflows. Artificial intelligence (AI) has emerged as a …
• ARTIFICIAL INTELLIGENCE IN NATURAL PRODUCT DRUG DISCOVERY: ADVANCEMENTS, CHALLENGES, AND FUTURE PERSPECTIVES
  2026 · AI 驱动科学发现 · Natural products (NPs) have been crucial to pharmaceutical discovery for millennia, offering structurally varied and bioactive compounds that meet intricate medical requirements. Recent advancements in Artificial Intelli…
• The Agent Closure Theorem: Mathematical Foundations for AI Knowledge Boundaries and Empirically-Validated Transcendence through Hybrid Discovery Systems
  2025 · AI Agent 生态 · This paper addresses a fundamental question in artificial intelligence: Can AI systems generate genuinely novel knowledge that transcends existing human understanding? We introduce the Agent Closure Theorem, which provid…
• AI-Driven Multi-Omics Integration for Enhanced Drug Discovery Pipelines
  2025 · AI Agent 生态 · Integration of multi-omics data-genomics, transcriptomics, proteomics, and metabolomics-has become a crucial approach in the recent era for accelerating drug discovery. Artificial Intelligence synthesizes this multifario…
• MULTI-AGENT AI ARCHITECTURES FOR DRUG DISCOVERY: A PROTOTYPE USING FREESOLV
  2025 · AI Agent 生态 · This study explores the design and implementation of an AI agent architecture aimed at improving early-stage drug discovery through molecular property prediction. The central research question is: Can an AI multi-agent s…
• Navigating the USPTO’s AI inventorship guidance in AI-driven drug discovery
  2025 · AI 安全与对齐 · Abstract In February 2024, the United States Patent and Trademark Office (USPTO) issued a notice, Inventorship Guidance for AI-assisted Inventions (‘Inventorship Guidance’), to clarify agency policy and the Office’s inte…
• Advancing drug discovery: the role of computer-aided design and development in modern pharmaceuticals
  2025 · AI 安全与对齐 · Recent progress in molecular biology and information technology has driven significant advancements in molecular simulations, benefiting systems biology, proteomics, bioinformatics, and materials science. Computational m…
• Nanobodies: From Discovery to AI-Driven Design
  2025 · AI 驱动科学发现 · Nanobodies, derived from naturally occurring heavy-chain antibodies in camelids (VHHs) and sharks (VNARs), are unique single-domain antibodies that have garnered significant attention in therapeutic, diagnostic, and biot…
• Generative AI for drug discovery and protein design: the next frontier in AI-driven molecular science
  2025 · AI 驱动科学发现 · Generative artificial intelligence (AI) has emerged as a disruptive paradigm in molecular science, enabling algorithmic navigation and construction of chemical and proteomic spaces through data-driven modeling. This revi…
• AI in Natural Product Drug Discovery
  2025 · AI 驱动科学发现 · Revitalizing the pipeline for natural product drug discovery requires overcoming the historical challenges of structural complexity and isolation difficulty through computational innovation. Artificial Intelligence catal…

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