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Peer-reviewedCC BY-NC 4.0Nucleic Acids Research

MultiTargetDB: a comprehensive database of multitarget ligands for polypharmacology research and drug discovery

  • Jinmei Pan1
  • Haoyu Lin2
  • Jintao Zhu2
  • Weixin Xie3
  • Yu Li4
  • Jin Xie2
  • Shuaipeng Zhang4
  • Liangli Hong1
  • Luhua Lai2,5,6
  • Jianfeng Pei2
  • Geng Dong1,7
7 affiliations
  1. 1Department of Pathology, The First Affiliated Hospital of Shantou University Medical College , Shantou 515041 ,
  2. 2Center for Quantitative Biology, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871 ,
  3. 3Interdisciplinary Institute for Medical Engineering, Fuzhou University , Fuzhou 350108 ,
  4. 4Inflygent Pharmaceutical AI Co., Ltd , Beijing 100012 ,
  5. 5Peking-Tsinghua Center for Life Sciences, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871 ,
  6. 6Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies , Chengdu, Sichuan 610213 ,
  7. 7Sirio Pharma Co., Ltd , Shantou 515041 ,
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Abstract

Multitarget drug discovery has gained considerable traction in recent years, particularly for the treatment of complex diseases. Despite the growing demand for dedicated, well-curated resources to advance polypharmacology research and rational multitarget drug discovery, such resources remain severely limited. Here, we present MultiTargetDB, a database of multitarget ligands integrated with comprehensive biological annotations and measurement-level provenance. At the small molecule level, MultiTargetDB integrates chemical structures (including molecular scaffolds), their drug development stages, and target information, whereas at the target level, MultiTargetDB incorporates protein domains and families, functional associations, and pathway–disease annotations. The current release contains 173 977 multitarget molecules, 6496 protein targets, and 474 749 standardized quantitative bioactivity records, complemented by 46 234 high-confidence protein functional associations, 370 pathways from the Kyoto Encyclopedia of Genes and Genomes (KEGG), and 2493 diseases. MultiTargetDB supports multitarget ligand retrieval, target–combination analysis, quantitative activity profiling, inspection of source-level evidence, and biological interpretation of molecule–target–pathway–disease relationships, with a natural-language query assistant facilitating flexible database exploration. The integrated quantitative, pharmacological and biological data further provide a basis for drug-repurposing exploration, computational modeling, and machine-learning applications. MultiTargetDB v1.0 is freely accessible at https://multitargetdb.inflygent.com/.

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Cite

BibTeXRIS
BibTeX
@article{pan2026multitargetdb,
  title = {{MultiTargetDB: a comprehensive database of multitarget ligands for polypharmacology research and drug discovery}},
  author = {Jinmei Pan and Haoyu Lin and Jintao Zhu and Weixin Xie and Yu Li and Jin Xie and Shuaipeng Zhang and Liangli Hong and Luhua Lai and Jianfeng Pei and Geng Dong},
  journal = {Nucleic Acids Research},
  year = {2026},
  month = oct,
  doi = {10.1093/nar/gkag1097},
  url = {https://academic.oup.com/nar/advance-article/doi/10.1093/nar/gkag1097/9005761},
  note = {CC BY-NC 4.0},
}
RIS
TY  - JOUR
TI  - MultiTargetDB: a comprehensive database of multitarget ligands for polypharmacology research and drug discovery
AU  - Jinmei Pan
AU  - Haoyu Lin
AU  - Jintao Zhu
AU  - Weixin Xie
AU  - Yu Li
AU  - Jin Xie
AU  - Shuaipeng Zhang
AU  - Liangli Hong
AU  - Luhua Lai
AU  - Jianfeng Pei
AU  - Geng Dong
PY  - 2026
DA  - 2026/10/31
JO  - Nucleic Acids Research
DO  - 10.1093/nar/gkag1097
UR  - https://academic.oup.com/nar/advance-article/doi/10.1093/nar/gkag1097/9005761
AB  - Multitarget drug discovery has gained considerable traction in recent years, particularly for the treatment of complex diseases. Despite the growing demand for dedicated, well-curated resources to advance polypharmacology research and rational multitarget drug discovery, such resources remain severely limited. Here, we present MultiTargetDB, a database of multitarget ligands integrated with comprehensive biological annotations and measurement-level provenance. At the small molecule level, MultiTargetDB integrates chemical structures (including molecular scaffolds), their drug development stages, and target information, whereas at the target level, MultiTargetDB incorporates protein domains and families, functional associations, and pathway–disease annotations. The current release contains 173 977 multitarget molecules, 6496 protein targets, and 474 749 standardized quantitative bioactivity records, complemented by 46 234 high-confidence protein functional associations, 370 pathways from the Kyoto Encyclopedia of Genes and Genomes (KEGG), and 2493 diseases. MultiTargetDB supports multitarget ligand retrieval, target–combination analysis, quantitative activity profiling, inspection of source-level evidence, and biological interpretation of molecule–target–pathway–disease relationships, with a natural-language query assistant facilitating flexible database exploration. The integrated quantitative, pharmacological and biological data further provide a basis for drug-repurposing exploration, computational modeling, and machine-learning applications. MultiTargetDB v1.0 is freely accessible at https://multitargetdb.inflygent.com/.
SN  - 0305-1048
SN  - 1362-4962
ER  -