The DOI matches its Crossref record; 74 of the 74 references it cites were found in a registry or an index.
Machine Learning for Drug-Target Interaction Prediction
Open accessAbstract
Identifying drug-target interactions will greatly narrow down the scope of search of candidate medications, and thus can serve as the vital first step in drug discovery. Considering that in vitro experiments are extremely costly and time-consuming, high efficiency computational prediction methods could serve as promising strategies for drug-target interaction (DTI) prediction. In this review, our goal is to focus on machine learning approaches and provide a comprehensive overview. First, we summarize a brief list of databases frequently used in drug discovery. Next, we adopt a hierarchical classification scheme and introduce several representative methods of each category, especially the recent state-of-the-art methods. In addition, we compare the advantages and limitations of methods in each category. Lastly, we discuss the remaining challenges and future outlook of machine learning in DTI prediction. This article may provide a reference and tutorial insights on machine learning-based DTI prediction for future researchers.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
In the citing paper
“Different algorithms based on AI, including supervised and unsupervised learning methods, reinforcement, and evolutionary or rule-based algorithms, can potentially contribute to solving these problems.”
From The role of AI in drug discovery: challenges, opportunities, and strategies (2023) · cites this paper as [9]
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
An introduction to ROC analysis
Fawcett, T. (2006) · Pattern Recognition Letters · doi:10.1016/j.patrec.2005.10.010 · Cited by 21,879
No free lunch theorems for optimization
Wolpert, D. H., & Macready, W. G. (1997) · IEEE Transactions on Evolutionary Computation · doi:10.1109/4235.585893 · Cited by 14,237
A Global Geometric Framework for Nonlinear Dimensionality Reduction
Tenenbaum, J. B., Silva, V. D., & Langford, J. C. (2000) · Science · doi:10.1126/science.290.5500.2319 · Cited by 13,585
KEGG: new perspectives on genomes, pathways, diseases and drugs
Kanehisa, M., Furumichi, M., Tanabe, M., Sato, Y., & Morishima, K. (2017) · Nucleic Acids Research · doi:10.1093/nar/gkw1092 · Cited by 8,865
DrugBank 5.0: a major update to the DrugBank database for 2018
Wishart, D. S., Feunang, Y. D., Guo, A. C., Lo, E. J., Marcu, A., Grant, J. R., Sajed, T., Johnson, D., Li, C., Sayeeda, Z., et al. (2018) · Nucleic Acids Research · doi:10.1093/nar/gkx1037 · Cited by 8,404
The relationship between Precision-Recall and ROC curves
Davis, J., & Goadrich, M. (2006) · Proceedings of the 23rd international conference on Machine learning - ICML '06 · doi:10.1145/1143844.1143874 · Cited by 6,559
PubChem Substance and Compound databases
Kim, S., Thiessen, P. A., Bolton, E. E., Chen, J., Fu, G., Gindulyte, A., Han, L., He, J., He, S., Shoemaker, B. A., et al. (2016) · Nucleic Acids Research · doi:10.1093/nar/gkv951 · Cited by 5,436
ChEMBL: a large-scale bioactivity database for drug discovery
Gaulton, A., Bellis, L. J., Bento, A. P., Chambers, J., Davies, M., Hersey, A., Light, Y., McGlinchey, S., Michalovich, D., Al-Lazikani, B., et al. (2012) · Nucleic Acids Research · doi:10.1093/nar/gkr777 · Cited by 4,382
How to improve R&D productivity: the pharmaceutical industry's grand challenge
Paul, S. M., Mytelka, D. S., Dunwiddie, C. T., Persinger, C. C., Munos, B. H., Lindborg, S. R., & Schacht, A. L. (2010) · Nature Reviews Drug Discovery · doi:10.1038/nrd3078 · Cited by 3,566
Relating protein pharmacology by ligand chemistry
Keiser, M. J., Roth, B. L., Armbruster, B. N., Ernsberger, P., Irwin, J. J., & Shoichet, B. K. (2007) · Nature Biotechnology · doi:10.1038/nbt1284 · Cited by 2,402
Flagged first, then by citations
Cited by
Sorted by citations
The role of AI in drug discovery: challenges, opportunities, and strategies
Blanco-González, A., Cabezón, A., Seco-González, A., Conde-Torres, D., Antelo-Riveiro, P., Piñeiro, Á., & Garcia-Fandino, R. (2023) · Pharmaceuticals · doi:10.3390/ph16060891 · Cited by 690
Structure-Based Virtual Screening: From Classical to Artificial Intelligence
Maia, E. H. B., de Assis, L. C., de Oliveira, T. A., da Silva, A. M., & Taranto, A. G. (2020) · Frontiers in Chemistry · doi:10.3389/fchem.2020.00343 · Cited by 623
Exploiting machine learning for end-to-end drug discovery and development
Ekins, S., Puhl, A. C., Zorn, K. M., Lane, T. R., Russo, D. P., Klein, J. J., Hickey, A. J., & Clark, A. M. (2019) · Nature Materials · doi:10.1038/s41563-019-0338-z · Cited by 578
A review on machine learning approaches and trends in drug discovery
Carracedo-Reboredo, P., Liñares-Blanco, J., Rodríguez-Fernández, N., Cedrón, F., Novoa, F. J., Carballal, A., Maojo, V., Pazos, A., & Fernandez-Lozano, C. (2021) · Computational and Structural Biotechnology Journal · doi:10.1016/j.csbj.2021.08.011 · Cited by 517
Machine Learning Methods in Drug Discovery
Patel, L., Shukla, T., Huang, X., Ussery, D. W., & Wang, S. (2020) · Molecules · doi:10.3390/molecules25225277 · Cited by 460
Metadata
- Authors
- Chen, R., Liu, X., Jin, S., Lin, J., & Liu, J.
- Affiliations
- Xiamen University (CN)
- Corresponding author
- Liu, Juan
- Venue
- Molecules
- Publisher
- MDPI AG
- Published
- 2018-08-31
- Volume
- 23
- Issue
- 9
- Pages
- 2208
- ISSN
- 1420-3049 (ISSN-L)
- PMC
- PMC6225477
- OpenAlex
- W2889321024
- Cited by
- 292
- References
- 74
- Citations by year
- 2026: 22 · 2025: 34 · 2024: 56 · 2023: 44 · 2022: 49 · 2021: 41 · 2020: 24 · 2019: 22
- FWCI
- 1.70
- Type
- journal article
- Language
- en
- Open access
- gold
- dx.doi.org
- Licence
- Locations
- Molecules (publishedVersion, cc-by)
- Europe PMC (PubMed Central) (publishedVersion, other-oa)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
- Funders
- National Natural Science Foundation of China (61472333, 61772441, 61472335)
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Machine Learning in Bioinformatics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Bioinformatics and Genomic Networks
- Keywords
- drug-target interaction prediction, machine learning, drug discovery, hierarchical classification, computational drug discovery
- MeSH terms
- Machine Learning, Algorithms, Drug Interactions, Humans, Drug Delivery Systems, Databases as Topic, Drug Discovery
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
