Latest Drug Discovery Research Papers
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- Data Augmentation Application in Deep Learning Drug Discovery by Utilizing Relationships Between Biological and Medical EntitiesTianjun Wang · University of Liverpool · Jan 1, 2029
- The human adenosine A2A receptor co-isolates with anionic phospholipids in SMALPs from Pichia pastoris membranesIdoia Company-Marín, Andrew R. Pitt, Corinne M. Spickett · Aston Publications Explorer... · Oct 1, 2026
The adenosine A2A receptor (A2AR) is a GPCR that binds adenosine, leading to modulation of inflammation, platelet aggregation and vasodilation of coronary arteries. It is known that phospholipids surrounding GPCRs affect their activity but …
- Response-aware molecular subtyping of ulcerative colitis for patient stratification via interpretable machine learningShi Tianyi, Xiucai Ye, NAKAZAWA Yuta, Sakurai Tetsuya · Institutional Repositories ... · Oct 1, 2026
Ulcerative colitis (UC) is a heterogeneous inflammatory disease with diverse molecular features and variable responses to biologic therapies. Although molecular subtyping has been proposed to characterize disease heterogeneity, most existin…
- A novel positive feedback regulatory loop, TGF-β1/SMAD4/miR-184, controls the follicular development in sows.Qi-Qi Li, Haoyang Lu, Cheng Luo, Guo Zhen-Nan et al. · PubMed · Sep 18, 2026
transcription by binding to its promoter and forming an RNA-induced transcriptional activation complex with AGO2, CTR9, DHX9, and RNA polymerase II. Consequently, a novel positive feedback loop (TGF-β1/SMAD4/miR-184) was identified. In vitr…
- From Protocols to Evidence: Bounded Claims for AI in Service of the Common GoodNitesh V. Chawla, Paulo Benanti · arXiv · Sep 10, 2026
Artificial Intelligence does more than create a governance problem. It can also reveal where institutions have already failed to provide responsiveness, belonging, care, and accountability. Once deployed, AI becomes an intervention in those…
- Dynamic language model representations for multi-objective reaction optimisationJoshua W. Sin, David Ming Segura, Bojana Ranković, Siu Lun Chau et al. · arXiv · Sep 10, 2026
Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on how reaction components are represented. Established featur…
- IBIB: A Protocol for Measuring Enterprise AI Systems by Serving Route, Not Model IdentifierBlake Stenstrom, Charangan Vasantharajan, Brian Sathianathan · arXiv · Sep 9, 2026
Enterprises deploy systems, not checkpoints. Usable capability depends jointly on weights, serving route, precision, output contract, and harness, yet all 18 audited benchmarks score advertised model identifiers. We treat this as measuremen…
- Noncarbohydrate Inhibitors of Sialic Acid-Binding Immunomodulatory-Type Lectin-7 (Siglec-7) Discovered from Genetically Encoded Bicyclic Peptide LibrariesDanial Yazdan, A. Michael Downey, Ana Gimeno, Caishun Li et al. · Journal of the American Che... · Sep 9, 2026
ABSTRACT Glycan-binding proteins (GBP) are among the most difficult to drug targets. This deficiency delays clinical progress for therapeutically important GBPs. We employed bicyclic genetically encoded libraries (BiGELs), produced by chemi…
- Medetomidine as a Fentanyl Adulterant: Pharmacology, Detection, Clinical Presentation, and ManagementKory London, Philip Durney, B. I. Hart, Ashish Thakrar et al. · Current Addiction Reports · Sep 8, 2026
Abstract Purpose of Review Medetomidine is a veterinary α2-adrenergic agonist that has been an adulterant of illicitly manufactured opioids since 2022. We review its pharmacology, detection, intoxication, withdrawal, and management, and ass…
- High-throughput microarray analysis of malaria drug perturbation data nominate Tafenoquine and Proguanil against Cyclospora for prospective validationMehul Kumar · Zenodo (CERN European Organ... · Sep 8, 2026
For informational purposes only. Keywords: cyclospora, conserved malaria proteins, GSE67127, drug discovery, tafenoquine, proguanil...
- High-throughput microarray analysis of malaria drug perturbation data nominate Tafenoquine and Proguanil against Cyclospora for prospective validationMehul Kumar · Zenodo (CERN European Organ... · Sep 8, 2026
For informational purposes only. Keywords: cyclospora, conserved malaria proteins, GSE67127, drug discovery, tafenoquine, proguanil...
- PSMD14 as a translational target in cancer and beyond: from deubiquitination mechanisms to drug resistance and precision therapyHongrui Liu, Liang Ma, Yixuan Wang, Yuheng Wang et al. · Cancer Drug Resistance · Sep 7, 2026
The deubiquitinase PSMD14 (also known as RPN11 or POH1), a critical component of the JAB1/MPN/Mov34 metalloenzyme family, has emerged as a pivotal regulator of protein homeostasis through its deubiquitinating activity. While preclinical stu…
- Computational structure modeling, functional characterization, and identification of potential inhibitors for the cyclic-di-GMP mediated biofilm forming membrane protein in Vibrio choleraeMariya Joy, Md Kazy Ebnul Hasan, Md Sanowar Hossan, Md. Mahedi Hasan Sourov et al. · In Silico Pharmacology · Sep 6, 2026
- Hessian-based molecular conformation augmentation for a scalable and efficient strategy of machine learning interatomic potentialsBumju Kwak, Jeonghee Jo · arXiv · Sep 4, 2026
While machine-learning interatomic potentials (MLIPs) have successfully learned potential energy surfaces (PES) and atomic forces, many practical applications, such as vibrational analysis and transition state search, rely heavily on the PE…
- Discovery and Characterization of a Novel Ligand-Binding Site in UFC1 Using Sulfa- and Sulfonate-Based CompoundsDawn Mulligan, Selyna Mai, Kriti Acharya, Jaclyn Robustelli et al. · Biochemistry · Sep 4, 2026
Abstract UFMylation is an important biological process where proteins are post-translationally modified via the covalent attachment of the ubiquitin-like modifier (UBL), ubiquitin-fold modifier-1 (UFM1). UFMylation is analogous to ubiquitin…
- Intra-tumoral epigenetic heterogeneity and aberrant molecular clocks in hepatocellular carcinomaPaula Restrepo, Adrian Bubie, Amanda J. Craig, Javier Rodríguez Hernáez et al. · npj Precision Oncology · Sep 4, 2026
There is limited understanding of the epigenetic drivers of tumor evolution in hepatocellular carcinoma (HCC). Here we characterize the epigenetic contribution of methylation to intra-tumoral heterogeneity (mITH) using regional enhanced red…
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validationLunna Li, Lianna D. Soriano, Welela M. Kedir, Felix L. Hoch et al. · Molecular Biomedicine · Sep 3, 2026
Abstract Recent years have witnessed considerable progress in computer-aided drug discovery, driven by the incorporation of computational technologies within both academic and pharmaceutical environments. This evolution is marked by a signi…
- IMPLEMENTATION OF PYTHON PROGRAMMING IN PHARMACY: A REVIEWSubhajit Samanta*, Dr. Dhrubo, Jyoti Sen · Zenodo (CERN European Organ... · Sep 3, 2026
The growing use of digital technology in healthcare has increased the importance of computational skills in pharmacy. Python is a simple, open-source programming language widely used for data analysis, visualization, modelling, and artifici…
- IMPLEMENTATION OF PYTHON PROGRAMMING IN PHARMACY: A REVIEWSubhajit Samanta*, Dr. Dhrubo, Jyoti Sen · Zenodo (CERN European Organ... · Sep 3, 2026
The growing use of digital technology in healthcare has increased the importance of computational skills in pharmacy. Python is a simple, open-source programming language widely used for data analysis, visualization, modelling, and artifici…
- LoRA-TSD: Tangent-Space Spectral Descent for LoRA via Muon-Style UpdatesDmitrii Andriianov, Andrey Veprikov, Aleksandr Beznosikov · arXiv · Sep 2, 2026
Low-rank adaptation (LoRA) is the standard way to fine-tune large models, yet when its two factors are trained independently, the update ignores the geometry of the low-rank weight change it induces. We introduce LoRA-TSD, an optimizer that…
- PHARMACOLOGICAL POTENTIAL OF 1,5-BENZOTHIAZEPINE DERIVATIVES: AN UPDATED REVIEW OF BIOLOGICAL ACTIVITIES, MOLECULAR TARGETS AND STRUCTURE–ACTIVITY RELATIONSHIPSSharanabasav B. Biradar1, *, Sanadi Nachiket Ravasaheb1, Bharatesh S. Kittur1, Arunraddi K. Gadagi1 · Zenodo (CERN European Organ... · Sep 1, 2026
1,5-Benzothiazepines represent an important class of heterocyclic compounds that have gained considerable attention in medicinal chemistry due to their broad spectrum of pharmacological activities. The unique fusion of benzene and thiazepin…
- FROM EMPIRICAL HERBAL MEDICINE TO PREDICTIVE THERAPEUTICS: THE ROLE OF AI AND MULTI-OMICSAnsh Mishra1, Aarti Yadav2, Govind Gupta2, Priya3, Km. Deeksha4* · Zenodo (CERN European Organ... · Sep 1, 2026
Purpose: Medicinal plants are the richest source of structurally diverse biologically active compounds. Herbal leads discovery can also be accelerated using artificial intelligence and multi omics technologies. This review evaluates and sum…
- MLAC: MicroED-assisted ligand structure analysis in complexes and its application to hERG-ligand complexesTanaka Keita, Miyashita Yasuomi, Kenji Iwasaki, Saito Tetsuichiro et al. · Institutional Repositories ... · Sep 1, 2026
Accurate determination of ligand structures in protein-ligand complexes is essential for elucidating molecular recognition mechanisms and advancing structure-based drug discovery. Cryogenic electron microscopy (cryo-EM) has emerged as a pow…
- PHARMACOLOGICAL POTENTIAL OF 1,5-BENZOTHIAZEPINE DERIVATIVES: AN UPDATED REVIEW OF BIOLOGICAL ACTIVITIES, MOLECULAR TARGETS AND STRUCTURE–ACTIVITY RELATIONSHIPSSharanabasav B. Biradar1, *, Sanadi Nachiket Ravasaheb1, Bharatesh S. Kittur1, Arunraddi K. Gadagi1 · Zenodo (CERN European Organ... · Sep 1, 2026
1,5-Benzothiazepines represent an important class of heterocyclic compounds that have gained considerable attention in medicinal chemistry due to their broad spectrum of pharmacological activities. The unique fusion of benzene and thiazepin…
- Language-Informed Flow Matching for Trend-Guided Structure-Based 3D Molecular GenerationTianyu Gao, Zhikai Su, Jiashu Li, Wenjun Gao et al. · arXiv · Aug 31, 2026
Structure-based drug design (SBDD) requires ligands that satisfy both 3D target affinity and 1D chemical validity. Existing controllable generation methods often rely on task-specific fine-tuning or externally imposed sampling-time guidance…
- circBIRC6 regulates cisplatin resistance of choroidal melanoma via positively modulating ERK by sponging miR-503-3pWei Li, Jiaojiao Zhang, Qian Tan, Han Xiao et al. · Molecular Biology Reports · Aug 28, 2026
Abstract Background/AimscircRNA plays a key regulatory role in various human tumors. This study was carried out to investigate the molecular mechanism of circBIRC6 in the regulation of choroidal melanoma cisplatin (DDP) resistance. MethodsT…
- Metal binding site alignment enables network-driven discovery of recurrent geometries across sequence-divergent proteins and drug off-targetsVetle Simensen, Eivind Almaas · PLoS Computational Biology · Aug 28, 2026
Abstract Metal-binding proteins account for nearly half of the characterized proteome, and they rely on metal-binding sites (MBSs) as critical determinants of their structural stability and biological function. However, methods for comparin…
- MM-Spectrum: Multimodal Multi-spectral Molecular Structural Elucidation with a Stable MoE FrameworkHai-tao Yu, Nan Min, Zheng Fang, Hongyu Zhan et al. · arXiv · Aug 27, 2026
Inferring molecular structures from multimodal spectroscopic measurements requires integrating complementary yet highly heterogeneous signals. However, the common paradigm of directly concatenating multispectral sequences can exhibit anomal…
- Cheminformatic identification of small molecules targeting acute myeloid leukemiaMegan R. Daneman, Bernadetta Meika, Lois Armendariz, Elissa Tjahjono et al. · Leukemia · Aug 27, 2026
Abstract Acute myeloid leukemia (AML) is an aggressive hematological malignancy with poor prognosis and high relapse rates when treated with cytotoxic chemotherapeutics. Previously, we identified a family of small molecules that modulate mi…
- Bacterial ribonucleoprotein bodies maintain an acidic pH environment as a mechanism of enzyme regulationWade E. Schnorr, Moeka Sasazawa, Kathryn G. Dzurik, Kaveendya S. Mallikaarachchi et al. · Nature Communications · Aug 26, 2026
Abstract Phase separated biomolecular condensates create subcellular niches, yet their role in client regulation remains unclear. Here, we demonstrate that Bacterial Ribonucleoprotein bodies (BR-bodies) are acidic. Using ratiometric fluores…