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

DOI10.1051/RO/2021134zbMATH Open1476.62238OpenAlexW3198474015MaRDI QIDQ5158340FDOQ5158340

Authors: Badri Toppur, K. J. Jaims 

Publication date: 21 October 2021

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

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

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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)

Cited In (2)

• Title not available (Why is that?)
• Milp-hyperbox classification for structure-based drug design in the discovery of small molecule inhibitors of SIRTUIN6

Uses Software

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

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