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. A curated multi-endpoint drug-protein bioactivity dataset with construct-aware protein targets

    Oct 23, 2026Lina Abou-Abbas, Nour Mhanna, Hasan Bazzi +4Drug DiscoveryProtein-Ligand Binding Affinity Prediction

    Department of Electrical and Computer Engineering, Lebanese American University, Byblos, Lebanon · Institute of Applied Artificial Intelligence, T´ELUQ University, Montreal, Canada

  2. HierDTA: Hierarchical Structure-Aware Representation Learning for Drug--Target Affinity Prediction

    Oct 19, 2026Huangchao Xu, Baohua Zhang, Qian Liu +2Protein-Ligand Binding Affinity PredictionDrug Discovery

    Computer Network Information Center, Chinese Academy of Sciences, Beijing 100083, China · School of Computer Science and Technology, University of Chinese Academy of Sciences, Beijing 101408, China

  3. Generative Retrieval for Reverse Target Fishing with a Proteome-Scale Benchmark

    Oct 17, 2026Zhichao Deng, Haichuan Tan, Xin Hong +4Drug DiscoveryGenerative Retrieval

    AIPher Technology · Institute for AI Industry Research (AIR), Tsinghua University · School of Pharmaceutical Sciences, Peking University +1

  4. On the Selectivity of Generative Models in Structure-Based Drug Design

    Oct 16, 2026Ella Miray Rajaonson, Jungyoon Lee, William Chau +5Structure-Based Drug DesignDrug Discovery

    University of Toronto · Vector Institute · Université de Montréal +6

  5. DrugHarness: An Evolvable Agent Harness for Computational Drug Discovery

    Oct 16, 2026Yuxing Chen, Zhisheng Zhang, Cheng Tang +20LLM Agent HarnessesDrug Discovery

    Shanghai Artificial Intelligence Laboratory · China Pharmaceutical University · University of the Chinese Academy of Sciences +7

  6. Beyond Fixed Acquisition Functions: Temporal Difference Active Learning for Perturbation Discovery

    Oct 15, 2026Xudong Zhang, Jianzhe Li, Yitong Tang +1Active LearningAdaptive Sampling

    Center for Machine Learning Research, Peking University, Beijing, China · AI for Science Institute (AISI), Beijing, China

  7. MolHop: Scaffold-Hopping Molecular Design with Agentic Reinforcement Learning

    Oct 14, 2026Yanyi Su, Chenyan Wang, Yulei Gong +3Molecule DesignMolecular Generation

    State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China · Shanghai Artificial Intelligence Laboratory, Shanghai, China · Institute of Artificial Intelligence, Xiamen University, Xiamen, China +1

  8. PairIT: Autoregressive Transformers for Low-Data Molecule Optimization

    Oct 13, 2026Hannah Lawrence, Bodhi P. Vani, Ji Won Park +5Autoregressive TransformerMolecular Optimization

    Genentech, South San Francisco, CA, USA · Massachusetts Institute of Technology, Cambridge, MA, USA · Prescient Design, Genentech, Basel, Switzerland +1

  9. zPocket: Better Pocket Finding with Frozen Co-Folding Features

    Oct 13, 2026Tally Portnoi, Allison M Keys, Benjamin R DiFrancesco +1Drug DiscoveryStructure-Based Drug Design

    MIT · Genesis Molecular AI

  10. MADDIE: Multi-Agent Drug Discovery Engine

    Oct 12, 2026Ye Liu, Reza Averly, Avery Meyer +4Drug DiscoveryMulti-Agent LLM Systems

    Biomedical Informatics, The Ohio State University. · Computer Science and Engineering, The Ohio State University. · Medicinal Chemistry and Pharmacognosy, The Ohio State University. +1

  11. FragFlex: Fragment-Based Flexible Molecular Generation for Exploring Vast Chemical Space

    Oct 11, 2026Sihyun Park, David Ryan KoesMolecular Graph GenerationMolecular Generation

    Carnegie Mellon University · University of Pittsburgh

  12. Cross-species representation learning aligns mouse and human neural dynamics and tracks clinical drug efficacy

    Oct 8, 2026Marko Tvrdic, Justin Richmond Domingo, Jae Ann Buenaluz +4Representation LearningContrastive Learning

    Exin Therapeutics, Inc., 2261 Market Street STE 22614, San Francisco, California 94114, United States

  13. CircuitATLAS: Agentic reasoning over a systems neuroscience knowledge graph for target discovery in circuitopathies

    Oct 7, 2026Gabriel Ocana-Santero, Marko TvrdicDrug DiscoveryBiomedical KGs

    Exin Therapeutics, Inc., 2261 Market Street STE 22614, San Francisco, California 94114, United States

  14. DrugTargetWorld: A Synthetic Biobank for Training and Benchmarking AI Scientists

    Oct 7, 2026Samuel Margolis, Paul Schmiedmayer, Alan Huang +12Drug DiscoveryAI Agent Benchmarks

    Department of Biomedical Data Science, Stanford University, Stanford, CA 94305, USA · Department of Medicine, Stanford University, Stanford, CA 94305, USA · Division of Computational Medicine, Department of Medicine, Stanford University, Stanford, CA 94305, USA +1

  15. Information-Dense Synthesis for Molecular Discovery

    Oct 6, 2026Kasper K. Jakobsen, Eli N. WeinsteinMolecular OptimizationDrug Discovery

    Department of Chemistry, Technical University of Denmark, Kgs. Lyngby, DK.

  16. Can phenotypic activity be predicted without experimental readouts?

    Oct 6, 2026Télio Cropsal, Rocío MercadoMolecular Property PredictionMolecular Representation Learning

    AI Laboratory for Molecular Engineering (AIME) Department of Computer Science and Engineering Chalmers University of Technology & University of Gothenburg, Gothenburg, Sweden · AI Laboratory for Molecular Engineering (AIME) Department of Computer Science and Engineering Chalmers University of Technology & University of Gothenburg and Science for Life Laboratory (SciLifeLab), Gothenburg, Sweden

  17. From Benchmark to Bench: Can Agents Survive Real-World Drug Discovery?

    Oct 5, 2026Pierre Llompart, Levent Guner, Helen Lai +2AI Agents for Scientific DiscoveryLLM Agent Orchestration

    AMD Silo AI, Stockholm, Sweden · Molecular AI, Discovery Sciences, R&D, AstraZeneca, Cambridge, UK · Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden +1

  18. Few-Shot Bioactivity Prediction with Meta-Learning under Assay Heterogeneity

    Oct 5, 2026Michal Kmicikiewicz, Tommy Rochussen, Vincent Fortuin +1Meta-LearningFew-Shot Learning

    Institute of AI for Health, Helmholtz Munich · School of Computation, Information and Technology, Technical University of Munich · Munich Center for Machine Learning +4

  19. PharmAgent: Constraint-Aware Search with Frozen Language Models for Molecular Optimization

    Oct 4, 2026Nihui Shao, Guanxing Chen, Jilong Shi +6Molecular OptimizationLarge Language Model-Guided Optimization

    City University of Hong Kong (Dongguan) · The Hong Kong Polytechnic University · Tencent AI Lab +2

  20. Toward a Locally Deployable Agentic Co-Scientist: Small-Model Planning for Early-Stage Drug Discovery

    Oct 3, 2026Tian Liang, Jiayu Chang, Alejandro F. Frangi +2LLM Tool UseLLM Agent Planning

    Division of Pharmacy and Optometry, University of Manchester, UK · Department of Computer Science, University of Manchester, UK · Centre for Computational Imaging and Modelling in Medicine (CIMIM), University of Manchester, UK +4

  21. Multimodal reasoning for broadly neutralizing antibody discovery from label-free human B cell repertoires across virus families

    Oct 2, 2026Hantao Lou, Jianqing Zheng, Can Yue +21Drug DiscoveryAI Agents for Scientific Discovery

    State Key Laboratory of Medicinal Chemical Biology, Institute of Immunology, College of Life Sciences, Nankai University, Tianjin 300071, China · Department of Immunology, Center for Immunotherapy, Peking Union Medical College, Chinese Academy of Medical Sciences, Beijing 100005, China · CAS Key Laboratory of Infection and Immunity, National Laboratory of Macromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101, China +4

  22. R-GroundBench: A Diagnostic Benchmark for R-Group Groundingin Markush Molecular Editing

    Sep 30, 2026Xin Wang, Zichuan Ying, Xinna Lin +8Vision-Language GroundingDrug Discovery

    Westlake University · The University of Hong Kong · Shanghai Innovation Institute +5

  23. Benchmarking graph-based models for in-silico toxicity prediction in drug discovery

    Sep 29, 2026Noel Suarez-Barro, Manuel Lama, Juan C. VidalDrug DiscoveryGraph Representation Learning

  24. TopU-LBVS: A Realistic Multi Target Benchmark for Ligand Based Virtual Screening

    Sep 24, 2026Surbhi Kumar, Yuhe Zhou, Varun Shiralkar +2Benchmark DesignVirtual Screening

    UT Dallas, Mathematical Sciences Richardson, TX, USA

  25. OPDiv: Optimal Selection of Top-K High-Scoring, Diverse Compounds

    Sep 23, 2026Miroslav LžičařData SelectionVirtual Screening

    Deep MedChem

  26. Adapting Boltz-2 with limited experimental activity data improves early enrichment in virtual screening

    Sep 21, 2026Kairi Furui, Masahito OhueProtein-Ligand Binding Affinity PredictionVirtual Screening

    Department of Computer Science, School of Computing, Institute of Science Tokyo, Yokohama 226-8501, Japan

  27. CurvFlow-DTA: dual-graph discrete Ricci curvature flow for drug--target affinity prediction

    Sep 19, 2026Jicheng Ma, Yunyan Yang, Juan Zhao +1Protein-Ligand Binding Affinity PredictionDrug Discovery

    School of Mathematics, Renmin University of China, Beijing, 100872, China · School of Mathematical Sciences, Key Laboratory of Mathematics and Complex Systems of MOE, Beijing Normal University, Beijing, 100875, China

  28. MIRCID: Inferred Hub-miRNAs Drive Cross-Task Improvements in Drug Mechanistic Modeling

    Sep 18, 2026Xin Cao, Yigang Chen, Jiatong Xu +11Drug Discovery

    School of Medicine, The Chinese University of Hong Kong, Shenzhen, Longgang District, Shenzhen, Guangdong 518172, China · School of Data Science, The Chinese University of Hong Kong, Shenzhen, Longgang District, Shenzhen, Guangdong 518172, China · Warshel Institute for Computational Biology, School of Medicine, The Chinese University of Hong Kong, Shenzhen, Longgang District, Shenzhen, Guangdong 518172, China +2

  29. Evidence-Grounded Agentic Formulation Development in an Autonomous Laboratory

    Sep 16, 2026Michael M. Craig, Riley J. Hickman, Yingshan Ma +3Autonomous ExperimentationAutonomous Research Agents

    Intrepid Labs, Toronto, Canada

  30. A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights

    Sep 9, 2026Xinrui Xu, Xueer Wang, Dan Luo +2Structure-Based Drug DesignMolecular Generation

    School of Computer Science, Xiangtan University, Xiangtan 411105, China · College of Computer Science and Electronic Engineering, Hunan University, Changsha 410082, China · School of Chinese Medicine, Hong Kong Baptist University, 15 Baptist University Road, Kowloon Tong 999077, Kowloon, Hong Kong SAR, China