The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Machine-learning approaches in drug discovery: methods and applications
Abstract
During the past decade, virtual screening (VS) has evolved from traditional similarity searching, which utilizes single reference compounds, into an advanced application domain for data mining and machine-learning approaches, which require large and representative training-set compounds to learn robust decision rules. The explosive growth in the amount of public domain-available chemical and biological data has generated huge effort to design, analyze, and apply novel learning methodologies. Here, I focus on machine-learning techniques within the context of ligand-based VS (LBVS). In addition, I analyze several relevant VS studies from recent publications, providing a detailed view of the current state-of-the-art in this field and highlighting not only the problematic issues, but also the successes and opportunities for further advances.
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Cites
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On Outliers and Activity CliffsWhy QSAR Often Disappoints
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Cited by
Artificial intelligence to deep learning: machine intelligence approach for drug discovery
Gupta, R., Srivastava, D., Sahu, M., Tiwari, S., Ambasta, R. K., & Kumar, P. (2021) · Molecular Diversity · doi:10.1007/s11030-021-10217-3 · Cited by 1,473
“As a subset of AI, ML is a technique for coordinating VS for drug leads, which generally incorporates gathering a filtered set of compounds, containing known actives and inactive compounds to train a model [423, 424].”
MethodPredicting reaction performance in C–N cross-coupling using machine learning
Ahneman, D. T., Estrada, J. G., Lin, S., Dreher, S. D., & Doyle, A. G. (2018) · Science · doi:10.1126/science.aar5169 · Cited by 1,058
Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00098a · Cited by 913
Less is more: Sampling chemical space with active learning
Smith, J. S., Nebgen, B., Lubbers, N., Isayev, O., & Roitberg, A. E. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5023802 · Cited by 811
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
Zhang, L., Tan, J., Han, D., & Zhu, H. (2017) · Drug Discovery Today · doi:10.1016/j.drudis.2017.08.010 · Cited by 760
Metadata
- Authors
- Lavecchia, A.
- Venue
- Drug Discovery Today
- Publisher
- Elsevier BV
- Published
- 2015-03
- Volume
- 20
- Issue
- 3
- Pages
- 318-331
- ISSN
- 1359-6446 (ISSN-L)
- OpenAlex
- W2053717624
- Cited by
- 784
- References
- 8
- FWCI
- 23.11
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
