Latest Drug Discovery Research Papers

The newest Drug Discovery papers from across the field — arXiv, NeurIPS, CVPR, Nature, and more — refreshed daily and ranked by relevance. Distill AI tracks Drug Discovery so you don’t have to: get the standout work delivered to your inbox every morning, with 2-sentence summaries and the option to chat with any paper.

Recent papers

• Data Augmentation Application in Deep Learning Drug Discovery by Utilizing Relationships Between Biological and Medical Entities
  Tianjun Wang · University of Liverpool · Jan 1, 2029
• Application of medical gases in prevention and treatment of electromagnetic radiation injury.
  Yun Xing, Fengxu Chen, Gonggeng Liu, Shijun Bao et al. · PubMed Central · Jan 1, 2027

  The widespread proliferation of electromagnetic technologies in communications, healthcare, and daily life poses increasing risks of radiation-induced tissue injury. Mitigating these deleterious effects remains a formidable challenge. Recen…

• High levels of nitric oxide and peroxynitrite with protein nitration: a new therapeutic target for gliomas.
  Ying Yang, Qi Zhang, Yuchen Ma, Serge Yannick Ouédraogo et al. · PubMed Central · Jan 1, 2027

  The gap junction signaling pathway is a core hub mediating intercellular communication, which plays a vital role in maintaining tissue homeostasis, and its dysfunction is closely related to glioma. Nitroproteomics studies have shown that pr…

• A Systemic Observational Framework Integrating Physiotherapy-Derived Functional, Physiological, And Behavioral Indicators In Predicting Pharmacological Response
  Dr. Kanchan Kholiya, Dr. Shalini dixit, Ram Sihag (PT), Dr. Samarpita Senapati (PT), Dr. Harish Sharma (PT), Dr. Gurpreet Kaur (PT)), Dr. Harshika Gupta (PT). · Cultura · Nov 10, 2026

  Background: Inter-individual variability in pharmacological response remains a persistent challenge in clinical rehabilitation. While pharmacokinetic and molecular mechanisms are well established, they account for only a proportion of obser…

• Molecular Analysis of Exons 10, 11 Mutations in BRCA2 Gene In Tehran City Patients with Breast Cancer
  Seyedeh Kimia Kiarad, Ali Reza Ahmadi, Lobat Geranpayeh, Shahram Sharafi · International Journal of Ed... · Nov 1, 2026

  Purpose: This study aimed to investigate genetic alterations in exons 1–5 of the RAD51 gene and to examine their potential association with hereditary breast cancer among women diagnosed with breast cancer in Tehran, Iran. Methods and Mater…

• REM sleep without atonia thresholds are associated with reduced cardiac MIBG uptake but not with DAT-SPECT binding in probable REM sleep behavior
  Izumi Mihashi, Takei Yoichiro, Fusae Kawana, Suzuki Tetsu et al. · Institutional Repositories ... · Nov 1, 2026

  Background: Quantitative thresholds for REM sleep without atonia (RWA) vary across populations, and their relationships with neuroimaging markers of Lewy body disease remain incompletely understood. Objectives: To examine whether previously…

• Molecular biomarkers for diagnosis, prognosis, precision therapy, and immunotherapy in cholangiocarcinoma, cHCC-CCA, and HCC.
  Jingguo Sun, Yingjie Lu, Chang Lu, Ruiqun Gao et al. · PubMed Central · Nov 1, 2026

  Primary liver cancers include hepatocellular carcinoma (HCC), intrahepatic cholangiocarcinoma (iCCA), combined hepatocellular-cholangiocarcinoma (cHCC-CCA), and rarer hepatic malignancies. Their biomarker landscapes differ substantially. HC…

• Tamibarotene with venetoclax and azacitidine in RARA+ acute myeloid leukemia: results from the SY-1425-202 study.
  Thomas Cluzeau, Uma Borate, Christine McMahon, Pierre Fenaux et al. · PubMed · Nov 1, 2026

  RARA overexpression defines a molecularly distinct subset of acute myeloid leukemia (AML). Tamibarotene, an oral selective RARA agonist, synergizes with azacitidine (AZA) but its addition to venetoclax (VEN) with AZA has not been assessed. …

• Homebrewed SLMs: Autoregressive and Masked Diffusion Language Models Built at Home for Portuguese
  Pedro Carvalho Brom · arXiv · Oct 29, 2026

  Building a language model of one's own no longer requires a data centre. This tutorial trains one from scratch, tokenizer included, on one consumer GPU, and shows how to tell whether it is good for the tasks of a specialist domain. It propo…

• Integrated luminescence and phenotypic profiling for drug discovery in a zebrafish model of Marfan syndrome
  Marina Horvat, Lisa Caboor, Karo De Rycke, Lisa Mennens et al. · BMC Pharmacology and Toxico... · Oct 29, 2026

  Abstract Background Marfan syndrome (MFS) is a life-threatening heritable connective tissue disorder caused by pathogenic variants in fibrillin-1, characterized by progressive cardiovascular disease. Current medical therapies slow disease p…

• Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations
  Dibyendu Maity, Shaheerah Shahid, Sayari Bhattacharya, Rupak Majumdar et al. · Journal of Chemical Theory ... · Oct 27, 2026

  Abstract Many crucial biomolecular processes, such as ligand dissociation and conformational switching, occur via multiple competing transition pathways. While standard rare-event sampling methodologies provide rigorous estimates of the glo…

• Quantum at a music festival: the impact of an exhibit about quantum science and technologies on festival visitors
  Vincent Koeman, Sanne Romp, Sanne J. W. Willems, Julia Cramer · EPJ Quantum Technology · Oct 27, 2026

  Quantum technologies are seen as transformative, with a potential to revolutionize fields like drug discovery and machine learning. Public engagement is crucial to align these developments with societal needs and foster acceptance. This stu…

• A tumor purity-based gene signature predicts prognosis and shapes the immune microenvironment in PAAD
  马丽君, Zhi Ji, Lila Zhu, Yixuan Wang et al. · Scientific Reports · Oct 27, 2026

  Pancreatic adenocarcinoma (PAAD) is characterized by extreme lethality and a dense stroma that masks tumor-intrinsic biology. Tumor purity—the proportion of malignant cells within tumor tissue—shapes both transcriptomic signals and therapeu…

• Anti-inflammatory drug discovery from medicinal plants: from molecular targets to therapeutic paradigms
  Ye Wu, Jiyuan Zhang, Qingyi Xiong, Jiajun Gong et al. · Immunity & Inflammation · Oct 27, 2026

  Chronic inflammation is a central driver of diverse human diseases, including autoimmune, metabolic, neurodegenerative, and cardiovascular disorders. Although current anti-inflammatory therapies have substantially improved disease control, …

• A GCN1-independent activator of the kinase GCN2
  Jiayi Zhu, Giulia Emanuelli, Glenn Robert Masson, Vanesa Vinciauskaite et al. · eLife · Oct 27, 2026

  Abstract Mutations of EIF2AK4 , which encodes the eIF2α kinase GCN2, cause a severe inherited form of pulmonary hypertension called pulmonary veno-occlusive disease (PVOD). Some pathogenic variants of GCN2 are amenable to pharmacological re…

• Conformational Dynamics and Disorder of HPV-16 E6
  Liam Kwak, Roberto A. Garza‐López · The Journal of Physical Che... · Oct 26, 2026

  Abstract Persistent infection with high-risk human papillomavirus (HPV) types, notably HPV-16, drives oncogenesis through the multifunctional E6 oncoprotein (16E6), which hijacks host regulatory pathways by engaging diverse protein partners…

• SARS-CoV-2 main protease inhibition through dimerization promotion by peptidomimetic inhibitors and disruption by ebselen
  Chengxi Liu, Qinyu Jia, Chang Zhao, Zhong‐Ping Yao · eLife · Oct 26, 2026

  Abstract The SARS-CoV-2 main protease (M pro ) is a key antiviral target that equilibrates between an active dimer and inactive monomer, making the dimerization interface a promising therapeutic vulnerability. This study investigates M pro …

• Enhanced diffusion sampling: Efficient rare event sampling and free energy calculation with diffusion models
  Yu Xie, Ludwig Winkler, Lixin Sun, Sarah Lewis et al. · The Journal of Chemical Phy... · Oct 26, 2026

  The rare-event sampling problem has long been the central limiting factor in molecular dynamics, especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that generate in…

• Novel α-Cyano indolylchalcone derivatives as potential candidates for hepatocellular carcinoma treatment (HepG2 cell line)
  Alaa A. Kashmiry · Arabian Journal of Chemistry · Oct 25, 2026

  Four novel α-cyano-indolylchalcone derivatives ( 3a, 3b, 5a, and 5b ), incorporating biologically active indole, pyrazole, and chalcone pharmacophores within a single molecular framework, were successfully synthesized and structurally chara…

• Discovery of Potent and Non-cytotoxic HDAC3-Selective Degraders Featuring a Propyl Hydrazide Zinc-Binding Group
  Stephan Lepper, Lukas Biermann, Fabian B. Kraft, Felix Feller et al. · Journal of Medicinal Chemistry · Oct 24, 2026

  Abstract Histone deacetylase 3 (HDAC3) is an important therapeutic target in cancer, yet selective HDAC3 degraders remain limited. In this study, we report the development of novel class I HDAC degraders derived from the HDAC3-preferential …

• Characterization of the Trimeric TOM Complex by HS ‐ AFM Single‐Molecule Analysis
  Nanako Kobayashi, Satoshi Ōmura, Kana Kuzasa, Kenichiro Imai et al. · Genes to Cells · Oct 24, 2026

  ABSTRACT The translocase of the outer mitochondrial membrane (TOM) complex is the entry gate for mitochondrial proteins synthesized in the cytosol. Previous biochemical studies indicated that the TOM complex functions as a trimer and exists…

• Blood–Brain Barrier Permeability Prediction by Integrating Deep Learning Representations with Chemical Compound Knowledge
  Nadine Grant, Diego Machado Reyes, Zefan Yang, Alec Wang et al. · ACS Omega · Oct 23, 2026

  Abstract Predicting blood–brain barrier (BBB) permeability is essential for central nervous system drug discovery, but traditional descriptor-based methods of predicting BBB permeability lack structural context, and deep learning-based meth…

• Low-grade serous ovarian cancer: 2026 expert consensus report
  Rachel Nicole Grisham, Brian M. Slomovitz, Vivek Podder, Charlotte Sun et al. · Gynecologic Oncology · Oct 23, 2026

  Low-grade serous ovarian carcinoma (LGSOC) is a rare epithelial malignancy characterized by frequent mitogen-activated protein kinase (MAPK) pathway alterations, hormone receptor expression, relative resistance to cytotoxic chemotherapy, an…

• SABLE: Scalable Affine Bayesian Latent-space Exploration
  Erik Bodin, Lisa Maria Kreusser, Donney Fan, Henry Moss et al. · arXiv · Oct 22, 2026

  Complex objects such as engineering designs and proteins are often difficult to optimise because their design spaces exhibit high-dimensional structure and objective evaluations are expensive. Generative models provide continuous latent rep…

• Accelerating Lead Optimization Away from Anti-Targets: Navigating the Structural Complexity of Promiscuous ADMET Proteins
  Howook Hwang, Mee Y. Shelley, Andrew Placzek, Kevin R. DeMarco et al. · Journal of Chemical Theory ... · Oct 22, 2026

  Abstract The development of a small molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose t…

• Discovery of Novel Pyridine-Dihydropyrrolo[3,4- b ]Pyrrolidone Derivatives as Orally Active PIM Kinase Inhibitors for the Treatment of Acute Myeloid Leukemia
  Yabing Xin, Nan Wang, Ziyao Xie, Yulu Li et al. · Journal of Medicinal Chemistry · Oct 22, 2026

  Abstract PIM kinases are promising therapeutic targets for acute myeloid leukemia (AML). Merging PIM447 with C28 via molecular hybridization, we successfully designed and synthesized a series of novel pyridine-dihydropyrrolo [3,4-b]pyrrolid…

• Allostery in the Ras-Raf-PI3K-PTEN signaling network at the membrane: Implications for drug discovery
  Ruth Nussinov, Hyunbum Jang · The Journal of Chemical Phy... · Oct 22, 2026

  Here, we review the active roles and mechanisms of the plasma membrane and phospholipids in peripheral membrane proteins and lipid-anchored membrane proteins, focusing on the Ras-Raf-PI3K-PTEN signaling network. Data for some phospholipids …

• Discovery of natural flavanones as potential PRMT4 inhibitors with antiproliferative activity against colorectal cancer cells
  Yu Wang, Min Li, Kefeng Liu, Shuhong Liang · Scientific Reports · Oct 22, 2026

  Protein arginine N-methyltransferase 4 (PRMT4) has been a novel target to discover anticancer drugs, and PRMT4 inhibitors offer a promising option for the treatment of colorectal cancer. In this work, a series of natural flavanones were eva…

• A Warning Number for Rule-Checked AI: Seeing When the Rules Stop Covering the Questions
  Prakash Vaithyanathan · Zenodo (CERN European Organ... · Oct 21, 2026

  Formal verifiers such as Lean are used to check AI answers against rules written by experts for a field, for example tax, law or drug discovery. The verifier checks the answer against the rules, but it cannot check the rules themselves. If …

• A New Paradigm for Computational Chemistry
  Raphael T. Husistein, Markus Reiher · Journal of the American Che... · Oct 20, 2026

  Abstract Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, which is key to all chemist…