Feature selection in quantitative structure-activity relationships.

W Patrick Walters; Brain B Goldman

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PubMed · 15892248

Feature selection in quantitative structure-activity relationships.

W Patrick Walters·Brain B Goldman

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Abstract

A key component of building quantitative structure-activity relationship (QSAR) models is the selection of an appropriate set of molecular features or descriptors. Feature selection can affect the accuracy, stability and interpretability of a model. There are thousands of molecular descriptors currently available, and the selection of an appropriate descriptor set for a particular model can be a daunting task. While there are no absolute rules for selecting appropriate sets of descriptors, a number of recent publications describe automated methods for identifying optimal feature sets. This review provides an overview of a number of the methods described in these publications.

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Animals Drug Design Humans Models, Chemical Molecular Conformation Molecular Structure Quantitative Structure-Activity Relationship Journal Article Review

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W Patrick Walters, Brain B Goldman. 2005. Feature selection in quantitative structure-activity relationships.. https://pubmed.ncbi.nlm.nih.gov/15892248/

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