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

CardsList

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

  1. Mol-Debate: Multi-Agent Debate Improves Structural Reasoning in Molecular Design

    Apr 22, 2026Wengyu Zhang, Xiao-Yong Wei, Qing LiAI-Assisted Scientific ResearchMulti-Agent Debate

    ♠The Hong Kong Polytechnic University · ♡Sichuan University

  2. Multi-Objective Reinforcement Learning for Generating Covalent Inhibitor Candidates

    Apr 21, 2026Renee GilMolecular OptimizationMolecular Generation

    Independent Researcher

  3. Structure-guided molecular design with contrastive 3D protein-ligand learning

    Apr 21, 2026Carles Navarro, Philipp Tholke, Gianni de FabritiisContrastive LearningVirtual Screening

    Acellera Labs, C/ Doctor Trueta 183, 08005 Barcelona, Spain · Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, C/ Doctor Aiguader 88, 08003 Barcelona, Spain · Instituci´o Catalana de Recerca i Estudis Avan¸cats (ICREA), Passeig Llu´ıs Companys 23, 08010 Barcelona, Spain

  4. Predictive Modelling of Natural Medicinal Compounds for Alzheimer disease Using Machine Learning and Cheminformatics

    Apr 20, 2026Hafiza Syeda Yusra Tirmizi, Syed Ibad Hasnain, Muhammad Faris +2Scientific DiscoveryDrug Discovery

    Department of Biomedical Engineering Hamdard University Karachi, Pakistan. · Department of Computer Science and Engineering Malardalen University Västerås, Sweden.

  5. Intervention-Aware Multiscale Representation Learning from Imaging Phenomics and Perturbation Transcriptomics

    Apr 19, 2026Jiayuan Chen, Ruoqi Liu, Zishan Gu +1Cross-Modal Knowledge DistillationCross-Modal Representation Learning

    The Ohio State University

  6. KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva

    Apr 17, 2026Aaryan PatelMolecular OptimizationDiffusion Guidance

    Saugus High School, Santa Clarita, CA

  7. Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design

    Apr 17, 2026Shriram Chennakesavalu, Kirill Shmilovich, Hayley Weir +5LLM EvaluationMolecular Property Prediction

    Prescient Design, Genentech, South San Francisco, CA, USA

  8. Large Language Models Meet Biomedical Knowledge Graphs for Mechanistically Grounded Therapeutic Prioritization

    Apr 17, 2026Chih-Hsuan Wei, Chi-Ping Day, Zhizheng Wang +8LLM GroundingLarge Language Model-Guided Scientific Discovery

    Division of Intramural Research (DIR), National Library of Medicine (NLM), National Institutes of Health (NIH); Bethesda, MD 20894, USA · Cancer Data Science Laboratory, Center for Cancer Research, National Cancer Institute (NCI), National Institutes of Health (NIH), Bethesda, MD 20894, USA · Dartmouth Health, Dartmouth Hitchcock Medical Center, Lebanon, NH, USA +2

  9. An Interpretable Framework Applying Protein Words to Predict Protein-Small Molecule Complementary Pairing Rules

    Apr 17, 2026Jingke Chen, Jingrui Zhong, Tazneen Hossain Tani +3Protein-Ligand Binding Affinity PredictionInterpretable ML

    MOE Key Laboratory of Bioinformatics, State Key Laboratory of Molecular Oncology, Beijing Frontier Research Center for Biological Structure, School of Pharmaceutical Sciences, Tsinghua University, Beijing, 100084, China

  10. PepBenchmark: A Standardized Benchmark for Peptide Machine Learning

    Apr 12, 2026Jiahui Zhang, Rouyi Wang, Kuangqi Zhou +4Drug Discovery

    Zhongguancun Academy · University of Science and Technology of China · Nankai University +1

  11. Constraint-Aware Corrective Memory for Language-Based Drug Discovery Agents

    Apr 10, 2026Maochen Sun, Youzhi Zhang, Gaofeng MengDrug DiscoveryMemory-Augmented Language Model Agents

    Institute of Automation, Chinese Academy of Sciences, China · School of Advanced Interdisciplinary Sciences, University of Chinese Academy of Sciences, China · Centre for Artificial Intelligence and Robotics, Hong Kong Institute of Science & Innovation, Chinese Academy of Sciences, China

  12. Predicting Activity Cliffs for Autonomous Medicinal Chemistry

    Apr 8, 2026Michael CuccareseDrug DiscoveryMolecular Property Prediction

  13. Rhizome OS-1: Rhizome's Semi-Autonomous Operating System for Small Molecule Drug Discovery

    Apr 8, 2026Yiwen Wang, Gregory Sinenka, Xhuliano BraceDrug DiscoveryAutonomous Research Agents

    Rhizome Research Inc.

  14. MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimization

    Apr 2, 2026Lisheng Zhang, Lilong Wang, Xiangyu Sun +14Drug DiscoveryAutonomous Research Agents

    Peking University Health Science Center, Peking University, Beijing, China · Shanghai AI Laboratory, Shanghai, China · Academy for Advanced Interdisciplinary Studies, Peking University, Beijing, China

  15. ChemCLIP: Bridging Organic and Inorganic Anticancer Compounds Through Contrastive Learning

    Mar 30, 2026Mohamad Koohi-Moghadam, Hongzhe Sun, Hongyan Li +1Cancer Drug Response PredictionMolecular Representation Learning

    Department of Diagnostic Radiology, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Pok Fu Lam Road, Hong Kong SAR, PR China · Department of Chemistry, The University of Hong Kong, Pok Fu Lam Road, Hong Kong S.A.R., PRC

  16. DPD-Cancer: Explainable Graph-Based Deep Learning for Small Molecule Anti-Cancer Activity Prediction

    Mar 27, 2026Magnus H. Strømme, Alex G. C. de Sá, David B. AscherCancer Drug Response PredictionMolecular Property Prediction

    The Australian Centre for Ecogenomics, School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, 4072, Australia · Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne, Victoria, 3004, Australia

  17. G2DR: A Genotype-First Framework for Genetics-Informed Target Prioritization and Drug Repurposing

    Mar 20, 2026Muhammad Muneeb, David B. AscherDrug DiscoveryScientific Hypothesis Generation

    School of Chemistry and Molecular Biology, The University of Queensland, Queen Street, 4067, Queensland, Australia · Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Commercial Road, 3004, Victoria, Australia

  18. BVSIMC: Bayesian Variable Selection-Guided Inductive Matrix Completion for Improved and Interpretable Drug Discovery

    Mar 19, 2026Sijian Fan, Liyan Xiong, Dayuan Wang +2Robust Matrix CompletionDrug Discovery

    Department of Statistics, George Mason University

  19. The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery

    Mar 18, 2026Narjes Ansari, César Feniou, Nicolaï Gouraud +13Drug DiscoveryQuantum Chemistry

    Qubit Pharmaceuticals, Advanced Research Department, 75014 Paris, France · Qubit Pharmaceuticals Inc, Advanced Research Department, Chicago, IL, USA · Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 75005 Paris, France

  20. Empowering Chemical Structures with Biological Insights for Scalable Phenotypic Virtual Screening

    Mar 16, 2026Xiaoqing Lian, Pengsen Ma, Tengfeng Ma +9Virtual ScreeningDrug Discovery

    State Key Laboratory of Chemo and Biosensing, College of Computer Science and Electronic Engineering; The Ministry of Education Key Laboratory of Fusion Computing of Supercomputing and Artificial Intelligence, Hunan University, 410082, Changsha, China · School of Artificial Intelligence and Computer Science, Jiangnan University, 214122, Wuxi, China · Department of Computer Science, University of Tsukuba, Tsukuba, Ibaraki, Japan +2

  21. Deciphering Scientific Reasoning Steps from Outcome Data for Molecule Optimization

    Mar 13, 2026Zequn Liu, Kehan Wu, Shufang Xie +5Scientific Reasoning in Language ModelsMolecular Optimization

    Zhongguancun Academy · School of Computer Science and Technology, University of Science and Technology of China · Global Health Drug Discovery Institute

  22. Co-Diffusion: An Affinity-Aware Two-Stage Latent Diffusion Framework for Generalizable Drug-Target Affinity Prediction

    Mar 11, 2026Yining Qian, Pengjie Wang, Yixiao Li +4Drug DiscoveryLatent Diffusion Models

    School of Computer Science and Engineering, Northeastern University, Shenyang 110819, China · College of Information Science and Engineering, Northeastern University, Shenyang 110819, China · Westlake University, Hangzhou 310000, China +2

  23. ConfHit: Conformal Generative Design with Oracle Free Guarantees

    Mar 7, 2026Siddhartha Laghuvarapu, Ying Jin, Jimeng SunMolecular GenerationWeighted Conformal Prediction

    Siebel School of Computing and Data Science, University of Illinois Urbana-Champaign, IL, USA · Department of Statistics and Data Science, Wharton School, University of Pennysylvania, PA, USA

  24. FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design

    Mar 5, 2026Jianliang Wu, Anjie Qiao, Zhen Wang +2Structure-Based Drug DesignDrug Discovery

    School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou, China · School of Computer Science and Engineering, Guangdong Province Key Laboratory of Computational Science, Sun Yat-sen University, Guangzhou, China · Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China +1

  25. Mozi: Governed Autonomy for Drug Discovery LLM Agents

    Mar 4, 2026He Cao, Siyu Liu, Fan Zhang +7AI Agents for Scientific DiscoveryLLM Agent Orchestration

  26. MMAI Gym for Science: Training Liquid Foundation Models for Drug Discovery

    Mar 3, 2026Maksim Kuznetsov, Zulfat Miftahutdinov, Rim Shayakhmetov +17Molecular OptimizationMolecular Property Prediction

    Insilico Medicine · Liquid AI

  27. On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction

    Mar 2, 2026Shunzhou Wan, Xibei Zhang, Xiao Xue +1Protein-Ligand Binding Affinity PredictionDrug Discovery

    Centre for Computational Science, University College London, London, WC1H 0AJ, U.K. · Advanced Research Computing Centre, University College London, London, WC1H 0AJ, U.K.

  28. From Literature to Hypotheses: An AI Co-Scientist System for Biomarker-Guided Drug Combination Hypothesis Generation

    Feb 28, 2026Raneen Younis, Suvinava Basak, Lukas Chavez +1Scientific Hypothesis GenerationOncology

    Peter L. Reichertz Institute for Medical Informatics (PLRI), Hannover Medical School · Lower Saxony Center for Artificial Intelligence and Causal Methods in Medicine (CAIMed) · Sanford Burnham Prebys (SBP) Medical Discovery Institute

  29. Complex Networks and the Drug Repositioning Problem

    Feb 26, 2026Felipe Bivort HaiekDrug DiscoveryHealthcare

    Faculty of Exact and Natural Sciences University of Buenos Aires

  30. Retrieval-Augmented Foundation Models for Matched Molecular Pair Transformations to Recapitulate Medicinal Chemistry Intuition

    Feb 18, 2026Bo Pan, Peter Zhiping Zhang, Hao-Wei Pang +4Molecular GenerationDrug Discovery

    Department of Computer Science, Emory University, Atlanta, GA, USA · Merck & Co., Inc., Rahway, NJ, USA