Milp-hyperbox classification for structure-based drug design in the discovery of small molecule inhibitors of SIRTUIN6

DOI10.1051/RO/2015042MaRDI QIDQ2805500zbMATH OpenOpenAlexFDO

Authors Mehmet Tardu, Fatih Rahim, I. Halil Kavakli, Metin Türkay

Publication date 11 May 2016

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

Full work available at URL http://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/1327

zbMATH Keywords

MILP-HBSIRT6structure-based drug design

Mathematics Subject Classification ID

Mixed integer programming (90C11) Computational methods for problems pertaining to biology (92-08) Chemistry (92E99)

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Cites work

• A mixed-integer programming approach to multi-class data classification problem
• Additive logistic regression: a statistical view of boosting. (With discussion and a rejoinder by the authors)
• scientific article; zbMATH DE number 1222289 (Why is no real title available?)
• scientific article; zbMATH DE number 2200689 (Why is no real title available?)
• The orderly colored longest path problem -- a survey of applications and new algorithms

Cited in

(4)

• Assessment of chemical libraries for their druggability
• Recent advances in operations research in computational biology, bioinformatics and medicine
• Virtual screening based on one-class classification
• The virtual screening of the drug protein with a few crystal structures based on the adaboost-SVM

Describes a project that uses

Uses Software

• NAMD
• CPLEX
• GAMS
• AutoDock Vina
• PaDEL-Descriptor
• PubChem

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