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- Title
Machine learning methods in chemoinformatics.
- Authors
Mitchell, John B. O.
- Abstract
Machine learning algorithms are generally developed in computer science or adjacent disciplines and find their way into chemical modeling by a process of diffusion. Though particular machine learning methods are popular in chemoinformatics and quantitative structure-activity relationships ( QSAR), many others exist in the technical literature. This discussion is methods-based and focused on some algorithms that chemoinformatics researchers frequently use. It makes no claim to be exhaustive. We concentrate on methods for supervised learning, predicting the unknown property values of a test set of instances, usually molecules, based on the known values for a training set. Particularly relevant approaches include Artificial Neural Networks, Random Forest, Support Vector Machine, k-Nearest Neighbors and naïve Bayes classifiers. WIREs Comput Mol Sci 2014, 4:468-481. Conflict of interest: The author has declared no conflicts of interest for this article. For further resources related to this article, please visit the .
- Subjects
MACHINE learning; CHEMINFORMATICS; COMPUTATIONAL chemistry; QSAR models; ARTIFICIAL neural networks; RANDOM forest algorithms; SUPPORT vector machines
- Publication
WIREs: Computational Molecular Science, 2014, Vol 4, Issue 5, p468
- ISSN
1759-0876
- Publication type
Article
- DOI
10.1002/wcms.1183