Predicting novel targets with Bayesian machine learning by integrating multiple biological signatures

DrugBank 5.0: a major update to the DrugBank database for 2018

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Network pharmacology: the next paradigm in drug discovery

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ZINC 15 – Ligand Discovery for Everyone

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Relating protein pharmacology by ligand chemistry

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Memantine in Moderate-to-Severe Alzheimer's Disease

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SwissTargetPrediction: a web server for target prediction of bioactive small molecules

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Drug target identification using side-effect similarity

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Discovery of drug mode of action and drug repositioning from transcriptional responses

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The Chemical Space Project

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A unique mechanism of β-blocker action: Carvedilol stimulates β-arrestin signaling

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Similarity-based machine learning methods for predicting drug–target interactions: a brief review

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A Bayesian machine learning approach for drug target identification using diverse data types

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Biological spectra analysis: Linking biological activity profiles to molecular structure

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Structure‐Based Approaches to Target Fishing and Ligand Profiling

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Reverse Docking: A Powerful Tool for Drug Repositioning and Drug Rescue

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Recent advances and method development for drug target identification

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Fibrate and Statin Synergistically Increase the Transcriptional Activities of PPARα/RXRα and Decrease the Transactivation of NFκB

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Prediction of Polypharmacological Profiles of Drugs by the Integration of Chemical, Side Effect, and Therapeutic Space

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Bioactivity descriptors for uncharacterized chemical compounds

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Febuxostat in the management of hyperuricemia and chronic gout: a review

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Computational Drug Repositioning with Random Walk on a Heterogeneous Network

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Febuxostat Ameliorates Diabetic Renal Injury in a Streptozotocin-Induced Diabetic Rat Model

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Genetic-Driven Druggable Target Identification and Validation

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Influence of genetic variation inCYP3A4andABCB1on dose decrease or switching during simvastatin and atorvastatin therapy

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Human Adipocyte Fatty Acid-Binding Protein (aP2) Gene Promoter-Driven Reporter Assay Discriminates Nonlipogenic Peroxisome Proliferator-Activated Receptor γ Ligands

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Exploration of the mechanism of traditional Chinese medicine by AI approach using unsupervised machine learning for cellular functional similarity of compounds in heterogeneous networks, XiaoErFuPi granules as an example

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A Screening Pattern Recognition Method Finds New and Divergent Targets for Drugs and Natural Products

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Target validation

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Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

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Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?

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Protective effects of febuxostat against paraquat-induced lung toxicity in rats: Impact on RAGE/PI3K/Akt pathway and downstream inflammatory cascades

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Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive Molecules

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The opportunities of mining historical and collective data in drug discovery

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Predicting drug-disease interactions by semi-supervised graph cut algorithm and three-layer data integration

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Discovery of (Z)-1-(3-((1H-Pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)-3-(isoxazol-3-yl)urea Derivatives as Novel and Orally Highly Effective CSF-1R Inhibitors for Potential Colorectal Cancer Immunotherapy

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Warfarin-exposed zebrafish embryos resembles human warfarin embryopathy in a dose and developmental-time dependent manner – From molecular mechanisms to environmental concerns

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A Novel Drug Repositioning Approach Based on Collaborative Metric Learning

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A multi-scale systems pharmacology approach uncovers the anti-cancer molecular mechanism of Ixabepilone

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Role of Beta-3-Adrenoceptor in Catecholamine-Induced Relaxations in Gastric Fundus from Control and Diabetic Rats

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Harnessing artificial intelligence to identify Bufalin as a molecular glue degrader of estrogen receptor alpha

Jiang, S., Liu, K., Jiang, T., Li, H., Wei, X., Wan, X., Zhong, C., Gong, R., Chen, Z., Zou, C., et al. (2025) · Nature Communications · doi:10.1038/s41467-025-62288-7 · Cited by 23 · see citing works

Advances in bioinformatic methods for the acceleration of the drug discovery from nature

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Application of the Rumsfeld matrix to anticancer natural product target discovery

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Harnessing AI to fuse phenotypic signatures for drug target identification: progress in computational modeling

Chen, F., Zhao, R., Han, X., Li, H., & Tang, Z. (2026) · Briefings in Bioinformatics · doi:10.1093/bib/bbag045 · Cited by 1 · see citing works

A Bayesian machine learning approach for drug target identification using diverse data types

Madhukar, N. S., Khade, P. K., Huang, L., Gayvert, K. M., Galletti, G., Stogniew, M., Allen, J. E., Giannakakou, P., & Elemento, O. (2019) · Nature Communications · doi:10.1038/s41467-019-12928-6 · Cited by 267 · see citing works

Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope

Mathai, N., & Kirchmair, J. (2020) · International Journal of Molecular Sciences · doi:10.3390/ijms21103585 · Cited by 57 · see citing works

Shaping the interaction landscape of bioactive molecules

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DTGHAT: multi-molecule heterogeneous graph transformer based on multi-molecule graph for drug-target identification

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PT-Finder: A multi-modal neural network approach to target identification

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