An automated framework for QSAR model building

An automated framework for QSAR model building

Abstract Background In-silico quantitative structure–activity relationship (QSAR) models based tools are widely used to screen huge databases of compounds in order to determine the biological properties of chemical molecules based on their chemical structure. With the passage of time, the exponentia...

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Bibliographic Details
Main Authors: Samina Kausar, Andre O. Falcao
Format: Article
Language:English
Published: BMC 2018-01-01
Series:Journal of Cheminformatics
Subjects:
Quantitative structure–activity relationship (QSAR)
Machine learning
Feature selection
Variable importance
Random forests
Support vector machines
Online Access:http://link.springer.com/article/10.1186/s13321-017-0256-5

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http://link.springer.com/article/10.1186/s13321-017-0256-5

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