Classification of "Mode of Action" and Regression Modeling on Environmental Toxicity of Phenols Derivatives. An Electronic-Structure Informatics Study

Algafari Bakti Manggara; Manabu Sugimoto

43th Symposium on Chemoinformatics

Conference information

Host: Division of Chemoinformatics, The Chemical Society of Japan

Co-host: Data Science Center, Nara Institue of Science and Technology

Name : Symposium on Chemoinformatics

Number : 43

Location : [in Japanese]

Date : December 09, 2020 -

Oral Session

Classification of "Mode of Action" and Regression Modeling on Environmental Toxicity of Phenols Derivatives. An Electronic-Structure Informatics Study

*Algafari Bakti Manggara, Manabu Sugimoto

Author information

Keywords: Toxicity, Mode of Action, Phenol Derivatives, Machine Learning, Electronic-Structure Informatics

CONFERENCE PROCEEDINGS FREE ACCESS

Pages 1A01-

Details

Abstract

Classification of the mode of action and regression modeling are reported for environmental toxicity of phenol derivatives. In this study, the descriptors for machine learning were numerically evaluated using the electronic-structure calculations.

Corresponding author

Register with J-STAGE for free!