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.
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- Data Augmentation Application in Deep Learning Drug Discovery by Utilizing Relationships Between Biological and Medical EntitiesTianjun Wang · Open MIND · 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 …
- Will AI Reshape Pharmaceutical Business Development Strategy? Evidence from Big Pharma's Responses to the Patent CliffYao Yao, Wenru Wang, Hassan, Mahmud, Ph.D, Miklos A. Vasarhelyi · Journal of the Association ... · Aug 15, 2026
The pharmaceutical industry is expected to experience a large-scale loss of exclusivity, with up to 64% of blockbuster drug revenues projected to be at risk by 2030. In response, Big Pharma is increasingly relying on external innovation, su…
- Multi-Target CNS Drug Discovery Through Synthetic and SAR-Driven OptimizationSumaiya Nahid · Graduate Medical Education ... · Aug 14, 2026
Central nervous system (CNS) disorders, including chronic pain, Parkinson’s disease-associated L-DOPA-induced dyskinesia (LID), and neuropathic pain, continue to represent significant unmet medical needs due to the limited efficacy and adve…
- Polyphenol Diet and Exercise as Neuroprotection from Effects of Alzheimer's DiseaseMichelle Morgan · The Scholars Repository - L... · Aug 1, 2026
Healthy non-pharmacological lifestyle factors, such as regular physical exercise and a dietary supplementation, have been shown to significantly improve cognitive outcomes over time compared to a more sedentary lifestyle and poor diet. Furt…
- Graph Learning on Ensembles of Cyclic Peptides: An Investigation of Molecular Ensemble ModelingAaron Feller, Kris Deibler, Maxim Secor · arXiv · Jul 23, 2026
Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution. We introduce EnsembleEGNN, a molecular ensemble foundation model that en…
- Optimizing cardiovascular disease diagnosis through machine learning models integrating oxidized low-density lipoprotein and routine clinical indicatorsYilian Zhang, Jingzhu Nan, Shiyu Jiao, Z H I Liu et al. · Frontiers in Endocrinology · Jul 22, 2026
Introduction To evaluate the diagnostic value of oxidized low-density lipoprotein cholesterol (oxLDL-C) for cardiovascular disease (CVD) and to construct a machine learning model integrating routine clinical indicators, thereby providing an…
- Pilot Evaluation of Targets in Neurofibromatosis Type 2: Drug Potency and Viability Analysis by the S' MetricOlivia Zhao, Arin Joshi, A R P Sinha, David Badalyan et al. · Zenodo (CERN European Organ... · Jul 22, 2026
A pilot investigatoin into NF2 disease drug discovery data in mouse high throughput screening data from CENIX. HSP90 drug molecules were demonstrated as promising while using multiple endpoints, and alternative interpretation methods for wo…
- DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction ModelsYiming Qin, Kai Yi, Miruna Cretu, Sjors H. W. Scheres et al. · arXiv · Jul 21, 2026
Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of approved therapeutics. Recent breakthroughs in structure pr…
- Advances in Small Molecule Research Targeting Monoacylglycerol Lipase in Drug DiscoveryShuming Chen, Jie Yang, Hu W, Gao Jh et al. · Medicinal Research Reviews · Jul 21, 2026
Monoacylglycerol lipase (MAGL), a member of the endocannabinoid system (ECS), plays a crucial role in physiological processes such as regulating the signal transduction of the ECS and the eicosanoid system. In recent years, MAGL has been va…
- A Comprehensive Computational Platform for Viral-Host Receptor Interaction AnalysisUmair Masood Awan · Zenodo (CERN European Organ... · Jul 21, 2026
Viro, an advanced computational platform developed by me to analyze how human viruses interact with host cell receptors. By utilizing a curated database of 263 viruses, the tool tracks essential structural dimensions like spike protein and …
- Integrated LC-HRMS Metabolite Profiling and Multitarget Molecular Docking of Ginggiang (Leea aequata L.) Constituents Against Antidiabetic TargetsPurwaniati Purwaniati, Emy Susanti · Sciences of Pharmacy · Jul 20, 2026
Type 2 diabetes mellitus (T2DM) is a metabolic disorder with complex pathophysiological pathways involving multiple physiological factors. Therefore, multitarget therapy has become one of the most rational therapeutic approaches for the man…
- Role of Artificial Intelligence in Drug Discovery and Repurposing: A Comprehensive ReviewDwivedi S, Rajoriya H, Sen K, Subhash et al. · Zenodo (CERN European Organ... · Jul 19, 2026
ABSTRACT Drug discovery is one of the most resource-intensive endeavours in modern science, requiring over 12 years and USD 2.6 billion on average to bring a single drug to market, with a clinical failure rate exceeding 90%. Artificial Inte…
- A lightweight, integrated generative AI assistant for accelerated early-stage drug discovery on constrained-resource hardwareTarandeep Kaur Bhatia, Varun Singh Thakur, Keshav Kaushik, Renu Kumawat · Scientific Reports · Jul 18, 2026
- Integrated Phytotherapeutic Approach in Preventing Neuroleptic-Induced Cardiotoxicity and Parkinsonism: In Silico Study and Molecular Biomechanisms of Crataegus monogyna and Agrimonia eupatoria PhytocomplexesAlessandro Careglio · OpenAlex · Jul 18, 2026
Background: Polypharmacy with neuroleptic drugs is heavily burdened by severe, debilitating iatrogenic adverse effects, most notably drug-induced parkinsonism and the risk of fatal ventricular arrhythmias such as Torsades de Pointes. Althou…
- Synthesis and Antimalarial Activity of Triazole Hybrids: Recent Developments and Structure–Activity RelationshipsLekkala Ravindar, Lekkala Revathi, Yee Ling Lau · Journal of Heterocyclic Che... · Jul 18, 2026
ABSTRACT The rise of drug or multidrug resistance in Plasmodia strains has made malaria the most important tropical parasitic disease. To address this issue, new antimalarial drugs must be developed. As a fundamental building block in organ…
- Structure-Based Discovery of High-Affinity Inhibitors Targeting the Attachment Glycoprotein (NiV-G) of Nipah VirusEstari Mamidala · Zenodo (CERN European Organ... · Jul 17, 2026
ABSTRACT Nipah virus (NiV) is a highly lethal emerging pathogen with no approved antiviral therapies, posing a significant global health threat. Viral entry is mediated by the attachment glycoprotein G (NiV-G) and the fusion protein (F), wh…
- Sepsis reporting signals associated with endothelin receptor antagonists and IFITM3-Centered interferon-responsive monocyte features: a pharmacovigilance and transcriptomic studyZekun Cheng, Li J, Feng Liu · Frontiers in Pharmacology · Jul 16, 2026
Background Whether pulmonary arterial hypertension (PAH)–targeted therapies, particularly endothelin receptor antagonists (ERAs), are associated with disproportionate sepsis reporting in real-world pharmacovigilance data remains insufficien…
- Identification of Potential Drug Leads from <i>Dendrobium stuartii</i> Through Integrated In Silico, Phytochemical, and Pharmacological MethodsDeni Setiawan, Samsul Hadi, Nur Mahdi, Nurul Mardiati et al. · Journal of Applied Pharmace... · Jul 16, 2026
The genus Dendrobium is a rich source of bioactive secondary metabolites, particularly bibenzyl derivatives with substantial pharmacological activities, but Dendrobium stuartii remains an underexplored species. Therefore, this study aimed t…
- A COMPREHENSIVE REVIEW ON DISCOVERY OF NEW DRUGS*1Gurude Sneha Uttam, 2Mr. Shivraj Suryawanshi, 3Dr. Ganesh Tolsarwad · Zenodo (CERN European Organ... · Jul 16, 2026
Drug discovery is a complex, multidisciplinary, and time-intensive process aimed at transforming an initial scientific concept into a safe, effective, and marketable therapeutic agent. The process encompasses several interconnected stages, …
- A COMPREHENSIVE REVIEW ON DISCOVERY OF NEW DRUGS*1Gurude Sneha Uttam, 2Mr. Shivraj Suryawanshi, 3Dr. Ganesh Tolsarwad · Zenodo (CERN European Organ... · Jul 16, 2026
Drug discovery is a complex, multidisciplinary, and time-intensive process aimed at transforming an initial scientific concept into a safe, effective, and marketable therapeutic agent. The process encompasses several interconnected stages, …
- Entropy, the Paradoxical Predicate of Order, Mind, and the Intellectual Beauty of Discovered TruthRichard J. DiRocco, Sonia F. Pearson, Edgar E. Coons · Metrics · Jul 15, 2026
We present a unifying thesis which posits that the biological resolution of uncertainty is a fundamental adaptation to entropy’s negative impact on the highly ordered molecular structures required to maintain the living state. These molecul…
- New indole-phenolic acid ester hybrid compounds from Bruguiera gymnorrhiza derived Aspergillus aculeatus GXMU-2Mei-Qi Xie, Yi Huang, De-Bao Wang, Fei-Yan Jiang et al. · Phytochemistry Letters · Jul 14, 2026
- $\mathtt{Q^2SAR}$: overcoming classical bottlenecks in drug discovery via quantum multiple kernel learningMariano Caruso, Daniel Ruiz, Alejandro Giraldo, Guido Bellomo · arXiv · Jul 13, 2026
Quantitative Structure-Activity Relationship ($\mathtt{QSAR}$) modeling is a foundational computational methodology in early-stage drug discovery, heavily relied upon for predicting compound toxicity, bioavailability, and therapeutic potent…
- Random Collisions are Wrong… DNA and Proteins Find Each Other Through Electrodynamic Quantum Resonanceinquantio · Zenodo (CERN European Organ... · Jul 13, 2026
• A preprint study on arXiv elucidates the binding process between the restriction enzyme EcoRI and target DNA using a second quantization Hamiltonian model. • Discovered "co-resonance peaks" where the frequencies of DNA and the enzyme perf…
- The Multi-Mechanism Guidance and Personalization Platform (MMGPE): An Integrated Framework for Precision Medicine, Translational Drug Discovery, and Clinical Decision Support Overview of the MMGPE Research Program and Companion PapersMelinda B. Chu · Zenodo (CERN European Organ... · Jul 12, 2026
AbstractThe Multi-Mechanism Guidance and Personalization Platform (MMGPE) is a computational framework that models diseases as interacting biological pathways to support therapeutic prioritization, precision medicine, translational drug dis…
- Targeted Degradation of KAT6A: Expanding the Therapeutic Frontier of Epigenetic Drug DiscoveryAnna C. Renner, Robert B. Kargbo · ACS Medicinal Chemistry Let... · Jul 12, 2026
- The Multi-Mechanism Guidance and Personalization Platform (MMGPE): An Integrated Framework for Precision Medicine, Translational Drug Discovery, and Clinical Decision Support Overview of the MMGPE Research Program and Companion PapersMelinda B. Chu · Zenodo (CERN European Organ... · Jul 12, 2026
AbstractThe Multi-Mechanism Guidance and Personalization Platform (MMGPE) is a computational framework that models diseases as interacting biological pathways to support therapeutic prioritization, precision medicine, translational drug dis…
- Profiling fungal secondary metabolites with anti-leishmanial activity: an integrated in silico and in vitro studyParastoo Hassani-Abharian, Mustafa Ghanadian, Afshin fassihi, Zabihollah Shahmoradi et al. · Scientific Reports · Jul 12, 2026
Numerous reports of drug resistance in Leishmania major , the causative agent of cutaneous leishmaniasis (CL), underscore the need to discover novel therapeutics. Fungal secondary metabolites (SMs) are valuable resources for drug developmen…
- Active rejection enables reliable generalization of universal machine-learning interatomic potentialsMingxiang Luo, Xinnan Mao, Lu Wang, Lei Bai et al. · arXiv · Jul 10, 2026
Universal machine learning interatomic potentials (uMLIPs) bridge quantum-mechanical accuracy and large-scale molecular dynamics, but the cost of high-accuracy calculations such as r$^2$SCAN limits training to datasets that remain small rel…