Determining the best set of molecular descriptors for a Toxicity classification problem

DOI10.1051/RO/2021134MaRDI QIDQ5158340zbMATH OpenOpenAlexFDO

Authors Badri Toppur, K. J. Jaims

Publication date 21 October 2021

Published in RAIRO - Operations Research (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1051/ro/2021134

zbMATH Keywords

data mininggradient boostingrandom forestbiochemistryBayesian classification problem

Mathematics Subject Classification ID

Classification and discrimination; cluster analysis (statistical aspects) (62H30) Applications of statistics to biology and medical sciences; meta analysis (62P10) Response surface designs (62K20) Neural nets and related approaches to inference from stochastic processes (62M45) Mathematical modeling or simulation for problems pertaining to biology (92-10)

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Cited in

(2)

• scientific article; zbMATH DE number 5031991 (Why is no real title available?)
• Milp-hyperbox classification for structure-based drug design in the discovery of small molecule inhibitors of SIRTUIN6

Describes a project that uses

Uses Software

• MOLS
• Rcpi
• NanoBRIDGES
• rcdk
• rJava
• R

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