Machine learning methods in chemoinformatics

• Published in: Wiley interdisciplinary reviews. Computational molecular science Vol. 4; no. 5; pp. 468 - 481
• Main Author: Mitchell, John B. O.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA Wiley Periodicals, Inc 01.09.2014
• ISSN: 1759-0876; 1759-0884
• DOI: 10.1002/wcms.1183

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. This article is categorized under: Computer and Information Science > Chemoinformatics