Drug Discovery

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Overview

Drug discovery aims to find and develop molecules that act on disease-relevant targets or biological processes, while balancing efficacy, safety, and the ability to make them. AI methods include graph and 3D models for predicting molecular properties, binding, and toxicity; generative models for proposing or editing molecules; and knowledge graphs and omics models for prioritizing targets and interpreting biological responses. Search and design methods increasingly combine these predictions with docking, synthesis constraints, experimental data, and tools coordinated by AI agents. A central challenge is that strong results on standard benchmarks may not transfer to unseen targets, chemistry, or assays, and computational scores still need reliable experimental validation.

Latest papers

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164 papers23 papers in the last four weeks, up 156% on the four weeks before. 0.1% of all new papers.

  1. DrugGen 2: A disease-aware language model for enhancing drug discovery

    Jul 9, 2026Ali Motahharynia, Mohammadreza Ghaffarzadeh-Esfahani, Mahsa Sheikholeslami +4Molecular GenerationConditional Generative Modeling

    Regenerative Medicine Research Center, Isfahan University of Medical Sciences, Isfahan, Iran · Isfahan Neuroscience Research Center, Isfahan University of Medical Sciences, Isfahan, Iran · Department of Medicinal Chemistry, School of Pharmacy, Isfahan University of Medical Sciences, Isfahan, Iran +3

  2. A Quiet Failure in Calibrated Virtual Screening: Marginal Conformal Prediction Under-Covers the Minority Class, and a Class-Conditional Fix Recovers It

    Jul 7, 2026Muhammadjon Tursunbadalov, Mustafojon TursunbadalovClass-Imbalanced LearningConformal Prediction

    School of Science and Technology, Champions College Prep, United States

  3. URSA: Chemistry-Aware Benchmark for Utilitarian Retrosynthesis Assessment

    Jul 6, 2026Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev +7LLM EvaluationLLM Planning

    Insilico Medicine AI Limited, Masdar City, Abu Dhabi, UAE · Independent researcher · Insilico Medicine Canada Inc., Montreal, Quebec, Canada +1

  4. Folding, Reasoning, and Scaling with Open-source Drug Discovery Engine

    Jul 4, 2026Aureka AI OpenDDE projectProtein Structure PredictionMolecular Foundation Models

    OpenDDE Project, Aureka AI Research

  5. A Precedent-Guided Co-Scientist for Side-Effect-Aware Drug Redesign

    Jul 3, 2026Yujin Kim, Charmgil HongMolecular OptimizationScientific Workflow Automation

    Department of Computer Science and Electrical Engineering, Handong Global University, Pohang, Republic of Korea.

  6. CoFEND: A Cross-Modal Fusion End-to-End Network for Cold-Start Drug-Drug Interaction Prediction

    Jul 3, 2026Di Wu, Hongyi Sun, Haichao Xu +3Multimodal Graph LearningDrug Discovery

    School of Physics and Electronic Science, Zunyi Normal University

  7. Q-Score: A Quantum-Native Scoring Function for Molecular Docking

    Jul 2, 2026Kangyu Zheng, Yidong Zhou, Ruihao Li +3Protein-Ligand Binding Affinity PredictionStructure-Based Drug Design

    Department of Computer Science and Engineering The Chinese University of Hong Kong Shatin, N.T., Hong Kong SAR · Department of Electrical and Computer Engineering Rutgers University Piscataway, NJ · Computational Life Sciences Cleveland Clinic Cleveland, OH +1

  8. SynLaD: Latent Diffusion for Generating Synthesizable Molecules Conditioned on 3D Pharmacophore Profiles

    Jul 1, 2026Miruna Cretu, John Bradshaw, Patricia Suriana +6Latent Diffusion Models3D Molecular Generation

    University of Cambridge, Cambridge, UK · Prescient Design (AI for Drug Discovery), Genentech, South San Francisco, USA · Work done during an internship at Prescient Design

  9. Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations

    Jun 29, 2026Anurag K. S. V., Ashish Kumar Patra, Manas Mukherjee +4Quantum ChemistryRestricted Boltzmann Machines

    Qclairvoyance Quantum Labs, Secunderabad, TG 500094, India · Centre for Quantum Technologies, National University of Singapore, SG 117543, Singapore · The University of Arizona, Tucson, AZ 85721, USA +1

  10. Multi-Objective Molecular Generation with Frequency-Controlled Evolutionary Dynamics

    Jun 25, 2026Elia Colleoni, Paolo Guida, Didier Barradas-Bautista +1Multi-Objective Evolutionary OptimizationMolecular Generation

    Clean Energy Research Center (CERP) Physical Science and Engineering (PSE) Division King Abdullah University of Science and Technology Thuwal, Saudi Arabia 23955 · Kaust Visualization Lab (KVL) Core Lab Division King Abdullah University of Science and Technology Thuwal, Saudi Arabia 23955

  11. Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space

    Jun 25, 2026Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj +4Multi-Armed BanditsMolecular Optimization

    Dana-Farber Cancer Institute, Boston, MA, USA · Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA · Department of Biostatistics, Harvard T.H. Chan School of Public Health, Boston, MA, USA +4

  12. JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery

    Jun 21, 2026Zygimantas Jocys, Zhanxing Zhu, Henriette M. G. Willems +1Molecular GenerationDrug Discovery

    School of Electronics and Computer Science, University of Southampton, Southampton, SO17 1BJ, United Kingdom. · The ALBORADA Drug Discovery Institute, University of Cambridge,2026 Hills Road, Cambridge, CB2 0AH, United Kingdom.

  13. QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification

    Jun 19, 2026Azadeh Alavi, Fatemeh Kouchmeshki, Muhammad Usman +1Quantum Machine LearningQuantum Kernel Methods

    School of Computing Technologies, RMIT University, Melbourne 3000, Australia · Pattern Recognition Pty Ltd, Melbourne 3240, Australia · Data61, CSIRO, Clayton, VIC, Australia +1

  14. TxBench-PP: Analyzing AI Agent Performance on Small-Molecule Preclinical Pharmacology

    Jun 17, 2026Hannah Le, Ramesh Ramasamy, Alex Urrutia +3AI Agent EvaluationAI Agent Benchmarks

    1LatchBio, San Francisco, CA, USA

  15. Agentic Discovery of Non-Canonical Antimicrobial Peptides with AMPGAN v3

    Jun 15, 2026Jay Jung, Xiaohan Zhang, Shenghan Song +8AI Agents for Scientific DiscoveryMolecular Generation

    Department of Computer Science, University of Vermont, Burlington, VT, USA · Borch Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University, West Lafayette, IN, USA · Department of Comparative Pathobiology, Purdue University, West Lafayette, IN, USA +3

  16. PepALD: Macrocyclic Peptide Generation via Autoregressive Latent Diffusion

    Jun 12, 2026Junming Zhang, Siyu Yi, Wei Ju +1Diffusion Model AlignmentAutoregressive Diffusion

    College of Computer Science, Sichuan University, Chengdu, 610065, China · School of Mathematics, Sichuan University, Chengdu, 610065, China · School of Artificial Intelligence, Sichuan University, Chengdu, 610065, China +1

  17. Human genetic evidence is associated with drug approval across therapeutic areas: an observational analysis of 26,278 target-disease pairs with temporal validation and feature ablation

    Jun 12, 2026Victoria PatersonDrug Discovery

    School of Informatics, University of Edinburgh, Edinburgh, UK

  18. Where Black-box Drug-Target Interaction Prediction Models Look: Cross-Method Explainability

    Jun 12, 2026Ali Vefghi, Zahed Rahmati, Mohammad AkbariFeature AttributionExplainability Evaluation

    Department of Mathematics and Computer Science, Amirkabir University of Technology, Tehran, Iran

  19. Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

    Jun 12, 2026Peng-Fei Sun, Chuan-Xian Ren, Hong YanProtein-Ligand Binding Affinity PredictionGraph Neural Networks

    School of Mathematics, Sun Yat-Sen University, Guangzhou, Guangdong 510275, China · Department of Electrical Engineering, City University of Hong Kong, Hong Kong

  20. Curvature-Guided Geometric Representation for Protein-Ligand Binding Affinity Prediction

    Jun 12, 2026Shuai Li, Chuan-Xian Ren, Yuhao Li +4Protein-Ligand Binding Affinity PredictionHierarchical Representation Learning

    School of Mathematics, Sun Yat-sen University, Guangzhou 510275, China · Department of Electrical Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon, Hong Kong

  21. APCyc: Property-Informed Design of Cyclic Peptides via Automated Cyclization

    Jun 11, 2026Yifan Zhao, Lang Qin, Jintai ChenMolecular OptimizationMolecular Generation

    AI Thrust The Hong Kong University of Science and Technology (Guangzhou) Guangzhou, China · AI-Peptide Drug Design Joint Laboratory The Hong Kong University of Science and Technology (Guangzhou) Guangzhou, China

  22. The Metric Picks the Winner: Evaluation Choice Flips Model Rankings for Drug-Response Prediction in Unseen Chemistry

    Jun 10, 2026Dhruv Agarwal, Riya BishtDrug Discovery

  23. MARD: Mirror-Augmented Reasoning Distillation for Mechanism-Level Drug-Drug Interaction Prediction

    Jun 10, 2026Mohammadreza Riyazat, Vian Lelo, Rameen Jafri +2Knowledge DistillationDrug Discovery

    University of Guelph, Canada · York University, Canada · Vector Institute, Canada

  24. ShallowBench: Benchmarking Generative Drug Design Models on Shallow-Pocket Targets

    Jun 4, 2026Saket Reddy, Shiwei LiuBenchmark DesignStructure-Based Drug Design

    University of Illinois - Urbana-Champaign

  25. CP-Agent: Context-Aware Multimodal Reasoning for Cellular Morphological Profiling under Chemical Perturbations

    Jun 2, 2026Yuxin Zhang, Yiyao Li, Ping Shu Ho +3AI Agents for Scientific DiscoveryMultimodal Contrastive Learning

    Department of Electrical and Computer Engineering, The University of Hong Kong · School of Computing and Data Science, The University of Hong Kong · Nvidia AI Technology Center +2

  26. Fairness Definitions and Metrics in Deep Reinforcement Learning for Drug Discovery in Healthcare: A Rapid Evidence Review

    Jun 1, 2026Esmaeil Shakeri, Ronnie de Souza Santos, Behrouz FarReinforcement LearningAlgorithmic Fairness

    Department of Electrical and Software Engineering, Schulich School of Engineering, University of Calgary, Canada

  27. Structure-Aware Prediction of PROTAC-Mediated Protein Degradability via Graph Neural Networks

    Jun 1, 2026Bryan Cheng, Austin JinGraph Neural NetworksMolecular Property Prediction

    Independent Researcher USA

  28. SpliceBind: Isoform-Aware Prediction of Binding Pocket Druggability

    Jun 1, 2026Bryan Cheng, Austin Jin, Joshua ChangStructure-Based Drug DesignDrug Discovery

    Independent Researcher USA

  29. Site4Drug: Predicting Drug-Binding Target Sites with an AI Agent

    Jun 1, 2026Taehan Kim, Sarrah Rose Mikhail Leung, Bharat Mekala +1AI Agents for Scientific DiscoveryDrug Discovery

    UC Berkeley · University of Michigan

  30. Genotype-Conditioned Molecular Generation via Evidence-Grounded Multi-Objective Latent Perturbation in Diffusion Models

    May 31, 2026Brenda Nogueira, Gisela A. Gonzalez-Montiel, Nitesh V. Chawla +1Molecular OptimizationOncology

    Department of Computer Science and Engineering University of Notre Dame Notre Dame, IN, 46556 · Department of Chemistry and Biochemistry University of Notre Dame Notre Dame, IN, 46556 · Lucy Family Institute for Data & Society University of Notre Dame Notre Dame, IN, 46556