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• Discovery of DA1 as PARP inhibitor for the treatment of BRCA-proficient triple negative breast cancer by suppressing the PI3K/AKT/mTOR signaling pathway.
  Currently, PARP inhibitors (PARPis) have been primarily utilized to treat ‌breast cancer susceptibility gene (BRCA)-mutated triple-negative breast cancer (TNBC), but their application scope is quite narrow. Recently, it has been discovered that suppress…
  pubmed Qu Y, Tang L, Li S, Wu L 等 2026 Oct 置信度 0.82
• An orally available PfPKG inhibitor blocks Plasmodium's infection of the liver.
  Malaria remains a global health threat exacerbated by emerging resistance to antimalarial therapies and insecticides, climate-driven outbreaks, and limited chemoprotective options. Here, we report the characterization of RUPB-61, the first orally bioavailable …
  pubmed Dhiyebi H, Mbaye A, Thaniana A, Gilleran J 等 2026 Jul 置信度 0.82
• A synergistic deep learning and machine learning framework for screening heterocyclic compounds against ALDH1A1.
  Aldehyde dehydrogenase 1A1 (ALDH1A1) has emerged as a promising therapeutic target because of its critical roles in cancer stem cell maintenance and chemoresistance. However, the development of highly selective ALDH1A1 inhibitors remains challenging because of…
  pubmed Cho SC, Wang YW, Chu CA, Huang MC 等 2026 Jul 30 置信度 0.82
• Quorum-sensing, microbiome interactions, and emerging artificial intelligence-assisted anti-virulence strategies in Salmonella Typhi: a critical review of translational opportunities and challenges.
  Typhoid fever, caused by Salmonella enterica subsp. enterica serovar Typhi (Salmonella Typhi), remains a significant global health challenge that is increasingly complicated by the emergence and spread of multidrug-resistant (MDR) and extensively drug-resistan…
  pubmed Bhuiyan MNI, Saha BK, Miah MAS 2026 Jul 30 置信度 0.82
• Cytochrome bc1 Catalytic Subunit Rip1 Modulates Antifungal Tolerance in Candida auris.
  Candida auris is an emerging fungal pathogen causing invasive infections in immunocompromised patients, with mortality rates reaching up to 60%. Pronounced drug resistance makes treatment failure common, and so does antifungal tolerance, a phenomenon enabling …
  pubmed Phan-Canh T, Lackner M, Chauhan M, Zenz LM 等 2026 Jul 28 置信度 0.82
• Can Artificial intelligence meaningfully shorten drug discovery timelines? Current evidence, roadblocks and future directions.
  Artificial intelligence (AI) is increasingly proposed as a means of shortening drug-discovery timelines, although its practical impact varies across the discovery and development process. A critical review is needed to distinguish the stages in which AI can im…
  pubmed Fernández-Martínez JL 2026 Jul 30 置信度 0.82
• Targeting Integrins in Immunity: Precision Matters for Therapeutic Interventions.
  Integrins are transmembrane receptors that mediate interactions between the extracellular matrix (ECM) and cells. Integrins are expressed as heterodimers composed of an α-subunit and a β-subunit. Based on several α-subunits and β-subuni…
  pubmed Ahmed AU 2026 Jul 16 置信度 0.82
• Digital Reticular Chemistry: How Artificial Intelligence is Redefining Covalent Organic Framework Research.
  Artificial intelligence (AI) is rapidly transforming reticular chemistry by enabling more efficient screening, design, and optimization of porous framework materials. To date, these advances have focused primarily on metal-organic frameworks (MOFs), largely be…
  pubmed Aksu GO, Keskin S 2026 Jul 27 置信度 0.82
• Structure-Activity-Property Relationships of MZ1-Based Trivalent PROTACs Incorporating a 1,2,5-Trisubstituted Benzene Linker.
  Studies on the structure-activity-property relationships of MZ1-based trivalent proteolysis-targeting chimeras (PROTACs) incorporating a trisubstituted benzene linker, particularly the 1,2,5-trisubstituted type, were conducted with a focus on the linker and th…
  pubmed Huang Y, Kaneda T, Murata M, Morita H 等 2026 置信度 0.82
• Bridging the validation gap: organoids as functional decision systems in drug repurposing.
  Drug repurposing offers a faster and less costly route to therapeutic development, yet its translational success remains constrained by a critical scientific and evidentiary gap: the absence of human-relevant intermediate validation systems capable of converti…
  pubmed Gulisano M 2026 Jul 29 置信度 0.82
• EcoXAI: Autonomous Agentic Ecosystem for Explainable Artificial Intelligence and Biomedical Discovery.
  As biomedical datasets and knowledge graphs continue to grow in size, complexity, and heterogeneity, navigating and extracting actionable insights from them presents a major bottleneck for researchers. There is a clear need for autonomous analytical solutions …
  pubmed Matsumoto N, Choi H, Freda PJ, Hernandez ME 等 2026 Jul 23 置信度 0.82
• Replacement soaking for human tankyrase 2 enables studies on substrate analogues and inhibitors.
  Crystallography has facilitated the development of inhibitors in modern drug discovery. Complex structures are traditionally obtained by co-crystallization or soaking methods, but they are not always successful; co-crystallization may lead to selective crystal…
  pubmed Pääkkönen J, Sowa ST, Bosetti C, Lehtiö L 2026 Aug 1 置信度 0.82
• [Advances in the application of artificial intelligence in antimicrobial resistance research].
  Antimicrobial resistance (AMR) has emerged as a major threat to global public health, while conventional research methods face severe bottlenecks in deciphering its complex mechanisms and accelerating new drug development. Artificial intelligence (AI), particu…
  pubmed Xiao F, Chen L, Wu Q, Zhang X 等 2026 Jul 25 置信度 0.82
• [Artificial intelligence-based mining of antimicrobial peptides in the microbiome].
  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 defense. With the misuse of antibiotics a…
  pubmed Guo X, Mo N, Fu T, Lai Y 等 2026 Jul 25 置信度 0.82
• DATTs: A Database of Disease-Associated Therapeutic Targets With Required Actions for Treatment.
  Proteins involved in pathophysiological mechanisms are widely recognized as promising therapeutic targets for drug discovery. The therapeutic effects of drugs are primarily mediated through the inhibition or activation of target proteins. Therefore, beyond ide…
  pubmed Sawada R, Yuyama Otani N, Iwata M, Shibata T 等 2026 Jul 置信度 0.82
• Design, Synthesis, In Vitro Evaluation, and Molecular Docking of 4-Substituted Anilides as Histone Deacetylase Inhibitors and Potential Anticancer Agents.
  Histone deacetylases (HDAC) overexpression is associated with oncogenesis. Hence, HDAC inhibitors are a promising class of compounds for targeted cancer therapy. Some HDAC inhibitors, such as vorinostat (SAHA), are already approved for the treatment of hematol…
  pubmed Lisouskaya M, Panibrat A, Kayumov M, Yuldashev K 等 2026 Jul 置信度 0.82
• Chiral Coumarin Enantiomers From Prangos pabularia Roots: Absolute Configuration, Tyrosinase Activation, and Anti-Vitiligo Potential in B16F10 Cells.
  In order to isolate and characterize enantiomeric compounds from the roots of Prangos pabularia the dichloromethane extract was extensively fractionated by column chromatography, flash, semi-preparative high performance liquid chromatography (HPLC), and chiral…
  pubmed Atolikshoeva S, Numonov S, Li J, Zhao J 等 2026 Jul 置信度 0.82
• STING-ExositeDB: An AI-assisted curated database of protein exosites for drug discovery.
  Protein exosites are secondary binding sites that recruit macromolecular partners and control molecular recognition across protein families. Despite their therapeutic potential demonstrated by approved drugs such as bivalirudin, systematic characterization rem…
  pubmed Omage FB, Mazoni I, Yano IH, Neshich G 2026 Jan 15 置信度 0.82
• Small-Molecule Factor Xa Inhibitors: Translational SAR, Assay-Aware Data Quality, and QSAR-Readiness for CADD-Oriented Discovery.
  Factor Xa (FXa) remains a clinically validated and chemically tractable anticoagulant target despite the therapeutic role of direct oral FXa inhibitors. Contemporary FXa inhibitor literature, however, is heterogeneous in scaffold design, endpoint reporting, as…
  pubmed Gordon P, Janiak M, Mądra-Gackowska K, Wydeheft L 等 2026 Jun 30 置信度 0.82
• Host-Directed Antiviral Strategies Against Influenza Viruses: Host Targets, Multi-Omics Approaches and AI-Assisted Discovery.
  Influenza viruses continue to pose a significant threat to both animal and public health due to their rapid evolution and the frequent emergence of antiviral resistance. Host-directed antiviral (HDA) strategies, which target host factors essential for viral re…
  pubmed Hui X, Ding S, Gao S, Xu S 等 2026 Jun 27 置信度 0.82
• Real-World Faricimab for Treatment-Naïve Neovascular AMD and Diabetic Macular Edema: 24-Month Outcomes from a Single-Center Pilot Cohort in South-Eastern Europe.
  Background and Objectives: Faricimab, the first bispecific antibody targeting VEGF-A and angiopoietin-2, has demonstrated durable efficacy in pivotal phase 3 trials for neovascular age-related macular degeneration (nAMD) and diabetic macular edema (DME). Real-…
  pubmed Živković MLJ, Zlatanović M, Zlatanović N, Brzaković M 等 2026 Jul 6 置信度 0.82
• Integrated Network Pharmacology and Molecular Dynamics Reveal Luteolin from Persea americana as a Multi-Cancer SRC/GSK3β Inhibitor.
  Cancer progression is driven by dysregulated kinase signaling and apoptotic evasion across multiple malignancies. Although targeted kinase inhibitors have improved outcomes, resistance and toxicity remain major challenges. Natural phytochemicals offer promisin…
  pubmed Swaroop AK, Sanapalli BKR, Selvaraj J, Sigalapalli DK 等 2026 Jul 22 置信度 0.82
• Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.
  Breast cancer is one of the prominent reasons of death in women. HER2 is a promising target to counter breast cancer. In the current research, a structure-based pharmacophore model was generated to map and screen CMNPD, a comprehensive database of marine natur…
  pubmed Rampogu S, Balasubramaniyam T, Yoon CH, Kim Y 等 2026 Jul 22 置信度 0.82
• KRAS G12C-Targeted Therapy in Non-Small Cell Lung Cancer: From Resistant Salvage to Potential First-Line Backbone.
  KRAS G12C, long considered an undruggable oncogenic driver, has become one of the most consequential therapeutic targets in non-small cell lung cancer (NSCLC). The discovery of a cryptic binding pocket accessible in the GDP-bound state enabled covalent inhibit…
  pubmed Rosas D, Barad P, Wright J, Raez L 2026 Jul 20 置信度 0.82
• Deep Learning-Based Virtual Screening Identifies Potential Small-Molecule Inhibitors of ASK1: Natural Product Lead Discovery for MASH.
  Apoptosis signal-regulating kinase 1 (ASK1) represents a critical therapeutic target for metabolic dysfunction-associated steatohepatitis (MASH). Natural products, owing to their unique chemical diversity, constitute a rich reservoir for discovering novel ASK1…
  pubmed Zhao R, Yang J, Han M, Tang S 等 2026 Jul 20 置信度 0.82
• Prostatic Acid Phosphatase (PAP) Antibodies to Treat Castration-Resistant Prostate Cancer.
  Prostate cancer (PCa) is the most common cancer and the second leading cause of cancer death in American men. Most patients with metastatic disease respond initially to androgen deprivation therapy (ADT) but almost inevitably progress to castration-resistant p…
  pubmed Kirschenbaum A, Cheung P, Yao S, Duty JA 等 2026 Jul 9 置信度 0.82
• Multi-Property De Novo Drug Design Using Deep Learning-Based Knowledge Distillation and Reinforcement Learning.
  Computer-aided de novo drug design has been widely explored for early-stage drug discovery, yet the multi-property optimization of novel molecules remains challenging. We aimed to develop a de novo drug design model to efficiently optimize multiple properties …
  pubmed Wang L, Lu Z, Cui L, Liu C 等 2026 Jul 8 置信度 0.82
• From GWAS Signals to Molecular Mechanisms: Explainable AI for Causal Gene Prioritization and Biomolecular Target Interpretation.
  Genome-wide association studies (GWAS) have identified thousands of loci associated with complex human diseases. However, the majority of the association signals reside in non-coding regions of the genome, and do not directly reveal the causal variant, effecto…
  pubmed Ang MY, Chen L, Song L, Lipovich L 等 2026 Jul 14 置信度 0.82
• Targeting the RSV and hMPV L Protein: Cryo-EM and Structure-Based Approaches to Antiviral Drug Discovery.
  Respiratory syncytial virus (RSV) and human metapneumovirus (hMPV), members of the family Pneumoviridae, represent a foremost global cause of acute lower respiratory tract infection in infants, young children, the elderly, and immunocompromised individuals. De…
  pubmed Park YH, Kim R, Song KH, Jung HS 2026 Jul 13 置信度 0.82
• Design, Synthesis, and Biological Evaluation of Novel Morpholine-Coumarin Derivatives for Inflammation-Associated Depression.
  The tryptophan-kynurenine pathway, mediated by indoleamine 2,3-dioxygenase 1 (IDO1) and tryptophan 2,3-dioxygenase (TDO), is critically involved in the pathogenesis of depression. A series of novel morpholine-coumarin derivatives were designed and synthesized …
  pubmed Liu H, Hu L, Wang Y, Quan Z 等 2026 Jul 9 置信度 0.82
• AI-integrated multi-omics platform to revolutionize anti-metastatic therapy development through circulating tumor cell profiling: SCRUM-MONSTAR-CTC.
  Metastatic disease remains the leading cause of cancer-related death, yet most precision oncology strategies still emphasize profiling primary tumors and tracking cell-free tumor DNA (ctDNA). Although ctDNA has transformed genomic profiling, molecular residual…
  pubmed Hashimoto T, Shibuki T, Fujisawa T, Boku S 等 2026 Jul 27 置信度 0.82
• Transcriptional Profiling of Hypo- and Hypervirulent Mycobacterium tuberculosis Isolates Characterised by Differential Expression of the Moa3 Operon.
  Despite advances in tuberculosis treatment and prevention, tuberculosis remains a global health threat, responsible for an estimated 1.23 million deaths in 2024 [46], with continued concern over drug-resistant strains. In the Western Cape, South Africa, co-inf…
  pubmed Ambler JM, Potgieter MG, Klopper M, Grobbelaar M 等 2026 Jul 27 置信度 0.82
• Blocking the m(6)Am methyltransferase PCIF1 releases STAT1-mediated Th1 immunity to potentiate cancer immunotherapy.
  Naïve T cells maintain a delicate balance between quiescence and rapid activation, which involves multiple layers of regulation beyond transcription. Here, we identify the RNA modification N6,2'-O-dimethyladenosine (m 6 Am) and its methyltransferase PCIF1…
  pubmed Huang J, Zhou J, Liu X, Liu X 等 2026 Jul 22 置信度 0.82
• AI-driven discovery of multifunctional peptides: From sequence space to therapeutics.
  Multifunctional peptides (MFPs), defined as single peptide sequences endowed with two or more biological activities, have emerged as a highly promising class of therapeutic candidates for the intervention of complex and multifactorial diseases. Nevertheless, t…
  pubmed Liang Z, Hao Y, Chen J 2026 Jul 27 置信度 0.82
• Discovery of a phenazine-thiol conjugase from sparse data using genome-informed machine learning.
  Machine learning has enabled powerful biological discoveries using models trained on large datasets. However, for many important biological questions, such as identifying enzymes that transform understudied substrates, sparsity of training data is often a majo…
  pubmed Shan X, Trindade IB, Glasser NR, Thalhammer KO 等 2026 Aug 4 置信度 0.82
• A Novel Series of Flavone-Cinnamic Acid Hybrid Derivatives as Hypoglycemic Agents: Design, Synthesis, and Activity Studies.
  In this work, α-glucosidase was chosen as the main therapeutic target. Novel flavone-cinnamic acid hybrid derivatives were designed, synthesized, and structurally identified based on flavone prototypes with intrinsic α-glucosidase inhibitory effect…
  pubmed Zhao X, Mou J, Xiao G, Zuo J 等 2026 Jul 置信度 0.82
• Agentic and Generative AI for Drug Discovery.
  pubmed Silberg J, Eckmann P, Boen J, Zou J 2026 Jul 28 置信度 0.82
• Molecular biology of vascular bioenergetics rewiring: Mitochondrial protective mechanisms of Piper retrofractum in hypertension and oxidative injury.
  Hypertension is a major contributor to cardiovascular morbidity and mortality, largely driven by oxidative stress, mitochondrial dysfunction, endothelial injury, and chronic vascular inflammation. Emerging evidence suggests that targeting vascular bioenergetic…
  pubmed Amalia AW, Zhongyong L, Langlang H, Alrayan R 等 2026 Jul 27 置信度 0.82
• Integration of multi-omics and artificial intelligence for therapeutic insights in Alzheimer's disease: A comprehensive review.
  Alzheimer's disease (AD) is a progressively worsening type of brain disorder that damages the nerve cells. It is marked by the buildup of amyloid-β plaques outside the cells, tau neurofibrillary tangles inside the cells, and overall molecular-level dysfu…
  pubmed Periyasamy TS, Sekar N, Lakshmanan H 2026 Jul 27 置信度 0.82
• Research Progress and Screening Strategies of Natural Product-Derived Neuraminidase Inhibitors.
  Seasonal epidemics and high variability of influenza viruses pose a severe threat to global public health security. Neuraminidase, a key functional enzyme in the life cycle of influenza viruses, represents an important target for anti-influenza drug developmen…
  pubmed Duan J, Guo X, Sun P, Zhou H 等 2026 Jul 3 置信度 0.82
• TPPS4 inhibits PEDV by stabilizing viral RNA G-quadruplex and promoting ER stress: a transfer-learning-driven discovery.
  Porcine epidemic diarrhea virus (PEDV) is a devastating enteric pathogen that causes substantial economic losses in the global swine industry. While PEDV inhibitors offer a promising alternative to compensate for vaccine evasion caused by viral mutations, thei…
  pubmed Zheng Y, Luo D, Tian Q, Zhang M 等 2026 Jul 27 置信度 0.82
• Sustained Retinal Delivery of Baicalin and Ranibizumab Overcomes the Anti-VEGF Monotherapy Dilemma in wAMD.
  Wet age-related macular degeneration (wAMD), characterized by choroidal neovascularization (CNV), faces a clinical challenge of diminishing efficacy during long-term anti-VEGF monotherapy. An AI-assisted analytical framework pinpointed impaired retinal pigment…
  pubmed Jiang X, Yang F, Gong H, Mou Y 等 2026 Jul 27 置信度 0.82
• Convergence of cryo-electron microscopy and artificial intelligence in integrative structural biology: A critical review of advances, synergies, and implications for molecular biophysics and drug discovery.
  Structural biology has entered a period of rapid methodological change defined by the convergence of cryo-electron microscopy (cryo-EM) and artificial intelligence (AI)-driven structure prediction. Prior reviews have generally addressed cryo-EM instrumentation…
  pubmed Abinawanto, Sophian A 2026 Jul 27 置信度 0.82
• Discovery of Noninhibitory Macrocyclic Ligands for Protein Tyrosine Phosphatase 1B Using a Function-Based, Iterative Screening Strategy.
  Chemically induced proximity is a powerful modality for manipulating protein function. Most of the effort in this field has focused on targeted protein degradation, but recruitment of other types of post-translational modification enzymes to a target protein i…
  pubmed Dong J, Li B, Fu CW, Kodadek T 2026 Aug 5 置信度 0.82
• Emerging Trends in Artificial Intelligence-Driven Drug Discovery: Balancing Chemical Design and Pharmacological Properties for Cancer Therapy.
  Traditional cancer drug discovery encounters challenges, including lengthy synthesis durations, high costs, and a 90% failure rate in clinical trials, primarily due to inadequate chemical design and drug properties. Artificial intelligence (AI) provides powerf…
  pubmed Ali M, Tajwar MA, Ahmed F, Hussain MM 等 2026 Jul 27 置信度 0.82
• Design, Synthesis, and Activity Evaluation of Novel Herbicide Safeners Derived from the Natural Product Quinine.
  Benzobicyclon, a 4-hydroxyphenylpyruvate dioxygenase inhibitor widely used in paddy fields, controls rice weeds but causes phytotoxicity in indica rice. To mitigate this injury, a series of novel quinoline derivatives was designed via active substructure splic…
  pubmed Xu Z, Zhao L, Pan Z, Peng J 等 2026 Aug 5 置信度 0.82
• AI-Driven Discovery of a Hydrophobic-Tag Degrader Targeting NSD3 for Lung Squamous Carcinoma Therapy.
  Nuclear receptor-binding SET domain protein 3 (NSD3) is a histone H3K36 methyltransferase implicated in lung squamous cell carcinoma, yet chemical targeting is challenging due to the shallow PWWP reader pocket. Here, we report XSY12 , a hydrophobic-tag degrade…
  pubmed Xiu SY, Jia ZY, Li Q, Zhu WY 等 2026 Jul 26 置信度 0.82
• Antioxidant and Cytotoxic Potential of an Undescribed Lignan Isolated From the Pooled Stem and Leaf Extract of Conocarpus lancifolius.
  A previously unknown lignan, methyl-(7S, 8S)-4-hydroxy-4',7-epoxy-8,3'-neolignan-7'-ate (MEHN), was isolated from an extract prepared from the pooled stems and leaves of Conocarpus lancifolius and structurally elucidated using comprehensive spectroscopic analy…
  pubmed Khurm M, Xin S, Ullah A, Manzoor M 等 2026 Jul 置信度 0.82
• A Comprehensive Review of the Integration of Biotechnology in Modern Medicine and Pathology: Advances in Diagnostic Techniques, Therapeutic Innovations, and Clinical Outcomes.
  Biotechnology in modern medicine and pathology encompasses molecular diagnostics, multi-omics analysis, nanotechnology-enabled platforms, digital pathology, bioinformatics, and computational approaches that support disease detection, therapeutic development, a…
  pubmed Jayant S, Doley N, Swapna N, E HP 等 2026 Jun 置信度 0.82
• Single-cell transcriptomics identifies a p21-activated kinase important for survival of the zoonotic parasite Fasciola hepatica.
  Knowledge on the cell types and cell-specific gene expression of multicellular pathogens facilitates drug discovery and allows gaining a deeper understanding of pathogen biology. By utilizing single-cell RNA sequencing (scRNA-seq), we analyzed 19,581 cells of …
  pubmed Puckelwaldt O, Gramberg S, Ajmera S, Koepke J 等 2026 Aug 21 置信度 0.82
• BoltzOmics: Predicting genetic variant effects on drug binding with Boltz-2.
  A mechanistic understanding of how genetic variants alter drug-receptor binding is central to precision medicine, drug response prediction, and drug development. Yet, experimental mutation-drug profiling remains slow and expensive, while existing computational…
  pubmed Ngo K, Carraway KL, Clancy CE, Amini H 2026 Aug 21 置信度 0.82
• Lenvatinib enhances the response of biliary tract cancer to anti-HER2 therapy.
  Human epidermal growth factor receptor 2 (HER2) is frequently overexpressed or amplified in biliary tract cancer (BTC). Although NCCN clinical practice guidelines recommend HER2-targeted agents as subsequent-line therapy, drug resistance often restricts the cl…
  pubmed Sun H, Li S, Zhu Z, Yu G 等 2026 Jul 8 置信度 0.82
• Machine learning-guided discovery of withangulatin A as a novel inducer of megakaryocytic differentiation through direct targeting of TYK2 in leukemia.
  Leukemia is an aggressive hematological malignancy. Effective differentiation-inducing agents for non-acute promyelocytic leukemia (non-APL), especially those derived from natural products, remain unavailable. Withanolides isolated from Physalis angulata var. …
  pubmed Xiao F, Sun Y, Song H, Pan Y 等 2026 Sep 置信度 0.82
• Recent advances in prostanoid EP4 antagonists for human disease therapy: Current status and future perspectives.
  EP4 is a G protein-coupled receptor for prostaglandin E2 (PGE2) that drives the key pathological processes involved in inflammation, immune suppression, and carcinogenesis, making it a promising drug target for treating various human diseases. Pharmacological …
  pubmed Xie B, Yang A, Wen T, Xue K 等 2026 Jul 24 置信度 0.82
• Influence of N-Functionalization of Amiridine on the Biological Activity of Its Conjugates as Multitarget Agents for Potential Treatment of Alzheimer's Disease.
  The goal of this mechanistic study was to elucidate the influence of N-functionalization of amiridine on the biological properties of its conjugates. We synthesized conjugates of amiridine and salicylimine/amine 9, 10 with linkers containing an N-acyl group at…
  pubmed Makhaeva GF, Astakhova TY, Grishchenko MV, Shteinberg TS 等 2026 Jul 29 置信度 0.82
• Artificial intelligence and machine learning in pharmaceutical research and healthcare: Ethical challenges and a framework for responsible implementation.
  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 signi…
  pubmed Hajjo R, Abusara OH, Sabbah DA, Zidan R 等 2026 Jul 24 置信度 0.82
• Discovery of natural product-derived rosavin as a programmed death-ligand 1 inhibitor for cancer immunotherapy.
  Given the limitations of the existing monoclonal antibody (mAb)-based therapies, more efficient and safer small-molecule-based checkpoint therapies targeting the programmed cell death-1 (PD-1) / programmed cell death ligand-1 (PD-L1) axis are gaining growing a…
  pubmed Zou W, Li T, Plewka J, Song X 等 2026 Sep 置信度 0.82
• Lung Cancer Biomarker Testing: IHC, Tissue Genomics, Digital Pathology, and ctDNA.
  Testing for predictive biomarkers in lung cancer has evolved to integrate immunohistochemistry, tissue-based next-generation sequencing (NGS), and liquid biopsy. Tissue-based NGS remains the foundation for comprehensive genomic profiling, enabling detection of…
  pubmed Trejo Bittar HE, Dacic SE 2026 Jul-Aug 01 置信度 0.82
• Antimalarial cytoskeletal targeting with broad apicomplexan activity.
  Malaria is a devastating disease that resulted in an estimated 610,000 deaths in 2024, the majority being children under the age of five. Here, we use KNX-115 to illustrate multistage antiparasitic activity upon targeting the cytoskeletal enzyme Plasmodium fal…
  pubmed Trivedi DV, Karabina A, Jiang T, Chen D 等 2026 Jul 28 置信度 0.82
• Intelligence on the graph: Graph neural networks for mechanistic drug target discovery.
  Drug discovery is increasingly challenged by rising costs, long development cycles and high attrition rates, with accurate target identification remaining a critical bottleneck. Although artificial intelligence (AI) has demonstrated transformative potential, t…
  pubmed Chen J, Fan N, Lu Y, Yang J 等 2026 Jul 置信度 0.82
• Ubiquitination modifications as central regulators of metabolic dysfunction in type 2 diabetes mellitus.
  Type 2 diabetes mellitus (T2DM) is a multifactorial metabolic disorder characterized by insulin resistance, progressive pancreatic β-cell dysfunction, and multi-organ metabolic dysregulation. Among various post-translational modifications, ubiquitination…
  pubmed Wang WT, Shi ZY, Wang HL, Chen ZY 2026 置信度 0.82
• Artificial intelligence-guided discovery of a lead compound with antifolate-like activity against bacterial and human thymidylate synthases.
  Thymidylate synthase (TYMS) is an established colorectal cancer (CRC) target. We evaluated whether conserved active-site architecture between human TYMS and the bacterial homolog TYSY KLEP7 could support early cross-species TYMS-axis lead discovery within the …
  pubmed Chen YL, Chen YM, Zou Y 2026 置信度 0.82
• Integrative Insights Into DYRK1A From Molecular Function to Therapeutic Advancement.
  Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A), located within the Down syndrome critical region and implicated in Alzheimer's disease (AD), Parkinson's disease (PD), and context-dependent cancer biology, represents a high-value yet cha…
  pubmed Paul S, Dubey S, Tiwari P 2026 Jul 置信度 0.82
• In silico pipeline for GSK 3β inhibitor discovery in Alzheimer's disease using pharmacophore screening, docking, ADME filtering, and MD validation.
  Glycogen synthase kinase-3β (GSK-3β) is a key therapeutic target for Alzheimer's disease, but identifying safe, brain-penetrant inhibitors remains difficult. This study aimed to discover novel CNS-active GSK-3β inhibitors using a rigorous mul…
  pubmed Elkotamy MS, Elgohary MK, Alkotami AS, Eldesouki MM 等 2026 Jul 23 置信度 0.82
• Artificial intelligence-based methods and applications in clinical and diagnostic microbiology: Current challenges and future perspectives.
  Microbiology laboratories play a critical role in the diagnosis and management of infectious diseases. However, recent advancements aimed at reducing human workload and minimizing time loss are gaining popularity. Artificial intelligence (AI) technologies, par…
  pubmed Yeni DK, Güven D, Büyük F, Gökmen MC 2026 Jul 23 置信度 0.82
• AI-assisted design of next-generation antibiotics against multidrug-resistant Staphylococcus aureus.
  Multidrug-resistant (MDR) Staphylococcus aureus remains a leading cause of life-threatening infections worldwide and is designated a high-priority pathogen by the WHO. The accumulation of resistance mechanisms, such as β-lactam insensitivity, reduced van…
  pubmed Zheng Y, Feng J, Chang Q, Yu J 等 2026 Jul 23 置信度 0.82
• Scaffold hopping-directed design and discovery of N1-substituted aminopyrimidine-indole derivatives as FAK inhibitors with anti-pancreatic cancer activity.
  Pancreatic cancer, characterized by its highly aggressive malignancy and suboptimal clinical outcomes, remains a formidable global health challenge. Focal adhesion kinase (FAK) functions as a pivotal modulator of diverse cellular pathways, representing a well-…
  pubmed Cai L, Xu G, Gou S 2026 Oct 置信度 0.82
• Deep learning for small-molecule drug discovery: From molecular design to clinical translation.
  Recent advances in artificial intelligence (AI) are increasingly transforming drug discovery, offering new approaches to accelerate the identification and optimization of therapeutic candidates. Deep learning (DL) methods have shown strong potential for genera…
  pubmed Oliveira RI, Pereira TO, Abbasi M, Salvador JAR 等 2026 Jul 置信度 0.82
• RAG-Enhanced Collaborative LLM Agents for Drug Discovery
  Recent advances in large language models (LLMs) have shown great potential to accelerate drug discovery. However, the specialized nature of biochemical data often necessitates costly domain-specific fine-tuning, posing major challenges. First, it hinders the a…
  arxiv Namkyeong Lee, Edward De Brouwer, Ehsan Hajiramezanali, Tommaso Biancalani 等 2025-02-22T00:12:52Z 置信度 0.78 cs.LGcs.AI
• Domain Knowledge Infused Conditional Generative Models for Accelerating Drug Discovery
  The role of Artificial Intelligence (AI) is growing in every stage of drug development. Nevertheless, a major challenge in drug discovery AI remains: Drug pharmacokinetic (PK) and Drug-Target Interaction (DTI) datasets collected in different studies often exhi…
  arxiv Bing Hu, Jong-Hoon Park, Helen Chen, Young-Rae Cho 等 2025-10-10T20:13:00Z 置信度 0.78 q-bio.QM
• AI Tool Discovery at Scale: All You Need is DNS
  The coming era of autonomous AI agents demands a discovery mechanism capable of navigating millions of tools, yet existing solutions buckle under O(N) complexity and centralized governance. Instead of building another fragile overlay, we propose ToolDNS, a rad…
  arxiv Enhao Chen, Yulin Shao 2026-04-19T04:31:19Z 置信度 0.78 cs.AIcs.MAcs.NI
• How Evaluation Choices Distort the Outcome of Generative Drug Discovery
  "How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer. The absence of standardized guidelines challenges both…
  arxiv Rıza Özçelik, Francesca Grisoni 2024-12-24T15:41:37Z 置信度 0.78 q-bio.BMcs.LG
• Quantum-machine-assisted Drug Discovery
  Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous decision-making. It highlights q…
  arxiv Yidong Zhou, Jintai Chen, Jinglei Cheng, Xu Cao 等 2024-08-24T05:38:31Z 置信度 0.78 quant-phcs.LGq-bio.BM
• GraphPrint: Extracting Features from 3D Protein Structure for Drug Target Affinity Prediction
  Accurate drug target affinity prediction can improve drug candidate selection, accelerate the drug discovery process, and reduce drug production costs. Previous work focused on traditional fingerprints or used features extracted based on the amino acid sequenc…
  arxiv Amritpal Singh 2024-07-15T05:45:09Z 置信度 0.78 cs.LGcs.AI
• Folding, Reasoning, and Scaling with Open-source Drug Discovery Engine
  Accurately modeling biomolecular interactions is a central bottleneck in biology and therapeutic discovery. Here, we introduce Open Drug Discovery Engine (OpenDDE), an open-source, all-atom biomolecular foundation model that uses co-folding as the entry point …
  arxiv Aureka AI OpenDDE project 2026-07-04T09:29:56Z 置信度 0.78 cs.AIcs.CEq-bio.BM
• AI Agents in Drug Discovery
  Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled with perception, comput…
  arxiv Srijit Seal, Dinh Long Huynh, Moudather Chelbi, Sara Khosravi 等 2025-10-31T03:07:14Z 置信度 0.78 cs.LG
• Automating reward function configuration for drug design
  Designing reward functions that guide generative molecular design (GMD) algorithms to desirable areas of chemical space is of critical importance in AI-driven drug discovery. Traditionally, this has been a manual and error-prone task; the selection of appropri…
  arxiv Marius Urbonas, Temitope Ajileye, Paul Gainer, Douglas Pires 2023-12-15T15:09:16Z 置信度 0.78 cs.LGq-bio.BM
• On How AI Needs to Change to Advance the Science of Drug Discovery
  Research around AI for Science has seen significant success since the rise of deep learning models over the past decade, even with longstanding challenges such as protein structure prediction. However, this fast development inevitably made their flaws apparent…
  arxiv Kieran Didi, Matej Zečević 2022-12-23T19:35:51Z 置信度 0.78 cs.AI
• Applications of artificial intelligence in drug development using real-world data
  The US Food and Drug Administration (FDA) has been actively promoting the use of real-world data (RWD) in drug development. RWD can generate important real-world evidence reflecting the real-world clinical environment where the treatments are used. Meanwhile, …
  arxiv Zhaoyi Chen, Xiong Liu, William Hogan, Elizabeth Shenkman 等 2021-01-22T01:13:54Z 置信度 0.78 cs.CYcs.CLcs.LGq-bio.QM
• NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα Receptor
  Longer timelines and lower success rates of drug candidates limit the productivity of clinical trials in the pharmaceutical industry. Promising de novo drug design techniques help solve this by exploring a broader chemical space, efficiently generating new mol…
  arxiv Ishir Rao 2023-12-03T22:52:11Z 置信度 0.78 q-bio.BMcs.AIq-bio.QM
• The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies
  Artificial intelligence (AI) has the potential to revolutionize the drug discovery process, offering improved efficiency, accuracy, and speed. However, the successful application of AI is dependent on the availability of high-quality data, the addressing of et…
  arxiv Alexandre Blanco-Gonzalez, Alfonso Cabezon, Alejandro Seco-Gonzalez, Daniel Conde-Torres 等 2022-12-08T23:23:39Z 置信度 0.78 cs.CLcs.AIcs.CY
• Robust subgroup discovery
  We introduce the problem of robust subgroup discovery, i.e., finding a set of interpretable descriptions of subsets that 1) stand out with respect to one or more target attributes, 2) are statistically robust, and 3) non-redundant. Many attempts have been made…
  arxiv Hugo Manuel Proença, Peter Grünwald, Thomas Bäck, Matthijs van Leeuwen 2021-03-25T09:04:13Z 置信度 0.78 cs.LGcs.AIstat.ML
• Accelerating Drug Discovery Through Agentic AI: A Multi-Agent Approach to Laboratory Automation in the DMTA Cycle
  The pharmaceutical industry faces unprecedented challenges in drug discovery, with traditional approaches struggling to meet modern therapeutic development demands. This paper introduces a novel AI framework, Tippy, that transforms laboratory automation throug…
  arxiv Yao Fehlis, Charles Crain, Aidan Jensen, Michael Watson 等 2025-07-11T21:13:13Z 置信度 0.78 cs.SEcs.AIcs.MA
• Towards Unified AI Drug Discovery with Multiple Knowledge Modalities
  In recent years, AI models that mine intrinsic patterns from molecular structures and protein sequences have shown promise in accelerating drug discovery. However, these methods partly lag behind real-world pharmaceutical approaches of human experts that addit…
  arxiv Yizhen Luo, Xing Yi Liu, Kai Yang, Kui Huang 等 2023-04-17T13:15:16Z 置信度 0.78 cs.LGcs.AIcs.CE
• DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration
  Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized context of pharmaceu…
  arxiv Sizhe Liu, Yizhou Lu, Siyu Chen, Xiyang Hu 等 2024-11-24T03:06:59Z 置信度 0.78 cs.LG
• Can AI Agents Design and Implement Drug Discovery Pipelines?
  The rapid advancement of artificial intelligence, particularly autonomous agentic systems based on Large Language Models (LLMs), presents new opportunities to accelerate drug discovery by improving in-silico modeling and reducing dependence on costly experimen…
  arxiv Khachik Smbatyan, Tsolak Ghukasyan, Tigran Aghajanyan, Hovhannes Dabaghyan 等 2025-04-28T15:41:28Z 置信度 0.78 cs.AIcs.MA
• Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI
  Herein, we present the application of MEGAN, our explainable AI (xAI) model, for the identification of small colloidally aggregating molecules (SCAMs). This work offers solutions to the long-standing problem of false positives caused by SCAMs in high throughpu…
  arxiv Hunter Sturm, Jonas Teufel, Kaitlin A. Isfeld, Pascal Friederich 等 2023-06-03T22:30:45Z 置信度 0.78 q-bio.BMcond-mat.softcs.LG
• Artificial Intelligence for Drug Discovery: Are We There Yet?
  Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug discovery, as indicated by i…
  arxiv Catrin Hasselgren, Tudor I. Oprea 2023-07-13T01:51:26Z 置信度 0.78 cs.AIcs.LGq-bio.QM
• Artificial Intelligence in Drug Discovery: Applications and Techniques
  Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade. Various AI techniques have been used in a wide range of applications, such as virtual screening and drug design. In this survey, we first give an overview on …
  arxiv Jianyuan Deng, Zhibo Yang, Iwao Ojima, Dimitris Samaras 等 2021-06-09T20:46:44Z 置信度 0.78 cs.LGcs.AI
• Docking-based generative approaches in the search for new drug candidates
  Despite the great popularity of virtual screening of existing compound libraries, the search for new potential drug candidates also takes advantage of generative protocols, where new compound suggestions are enumerated using various algorithms. To increase the…
  arxiv Tomasz Danel, Jan Łęski, Sabina Podlewska, Igor T. Podolak 2023-11-22T11:37:09Z 置信度 0.78 q-bio.BMcs.AIcs.LG
• Structure-based drug discovery with deep learning
  Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e.g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules $\textit{de novo}$. While mos…
  arxiv Rıza Özçelik, Derek van Tilborg, José Jiménez-Luna, Francesca Grisoni 2022-12-26T20:52:26Z 置信度 0.78 q-bio.BMcs.LG
• Artificial Intelligence Approaches for Anti-Addiction Drug Discovery
  Drug addiction is a complex and pervasive global challenge that continues to pose significant public health concerns. Traditional approaches to anti-addiction drug discovery have struggled to deliver effective therapeutics, facing high attrition rates, long de…
  arxiv Dong Chen, Jian Jiang, Zhe Su, Guo-Wei Wei 2025-02-05T20:49:02Z 置信度 0.78 q-bio.BM
• Valid Property-Enhanced Contrastive Learning for Targeted Optimization & Resampling for Novel Drug Design
  Efficiently steering generative models toward pharmacologically relevant regions of chemical space remains a major obstacle in molecular drug discovery under low-data regimes. We present VECTOR+: Valid-property-Enhanced Contrastive Learning for Targeted Optimi…
  arxiv Amartya Banerjee, Somnath Kar, Anirban Pal, Debabrata Maiti 2025-08-31T03:55:29Z 置信度 0.78 cs.LGcs.AI
• ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots
  The birth of ChatGPT, a cutting-edge language model-based chatbot developed by OpenAI, ushered in a new era in AI. However, due to potential pitfalls, its role in rigorous scientific research is not clear yet. This paper vividly showcases its innovative applic…
  arxiv Rui Wang, Hongsong Feng, Guo-Wei Wei 2023-08-14T03:43:57Z 置信度 0.78 cs.AIcs.HCq-bio.BM
• Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey
  The field of drug discovery has experienced a remarkable transformation with the advent of artificial intelligence (AI) and machine learning (ML) technologies. However, as these AI and ML models are becoming more complex, there is a growing need for transparen…
  arxiv Roohallah Alizadehsani, Solomon Sunday Oyelere, Sadiq Hussain, Rene Ripardo Calixto 等 2023-09-21T15:36:06Z 置信度 0.78 cs.AI
• Graph Neural Networks in Modern AI-aided Drug Discovery
  Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning t…
  arxiv Odin Zhang, Haitao Lin, Xujun Zhang, Xiaorui Wang 等 2025-06-07T20:29:59Z 置信度 0.78 q-bio.BMcs.LG
• CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery
  In the expansive realm of drug discovery, with approximately 15,000 known drugs and only around 4,200 approved, the combinatorial nature of the chemical space presents a formidable challenge. While Artificial Intelligence (AI) has emerged as a powerful ally, t…
  arxiv Abhijit Gupta 2023-07-03T08:58:32Z 置信度 0.78 cs.LGq-bio.QMstat.APstat.ML
• ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery
  The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is overlooked by the curren…
  arxiv Lanqing Li, Liang Zeng, Ziqi Gao, Shen Yuan 等 2022-09-16T13:35:57Z 置信度 0.78 cs.LGcs.AIq-bio.QM
• On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction
  Despite continuing hype about the role of AI in drug discovery, no "AI-discovered drugs" have so far received regulatory approval. Here we assess one of the latest AI based tools in this domain. The ability to rapidly predict protein-ligand structures and bind…
  arxiv Shunzhou Wan, Xibei Zhang, Xiao Xue, Peter V. Coveney 2026-03-02T16:46:26Z 置信度 0.78 physics.chem-phcs.AI
• AI-driven Alternative Medicine: A Novel Approach to Drug Discovery and Repurposing
  AIAltMed is a cutting-edge platform designed for drug discovery and repurposing. It utilizes Tanimoto similarity to identify structurally similar non-medicinal compounds to known medicinal ones. This preprint introduces AIAltMed, discusses the concept of `AI-d…
  arxiv Oleksandr Bilokon, Nataliya Bilokon, Paul Bilokon 2024-07-02T10:17:13Z 置信度 0.78 q-bio.BM