An Inverse QSAR Method Based on Linear Regression and Integer Programming

An Inverse QSAR Method Based on Linear Regression and Integer Programming

Background: Drug design is one of the important applications of biological science. Extensive studies have been done on computer-aided drug design based on inverse quantitative structure activity relationship (inverse QSAR), which is to infer chemical compounds from given chemical activities and con...

Full description

Bibliographic Details
Main Authors: Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
Format: Article
Language:English
Published: IMR Press 2022-06-01
Series:Frontiers in Bioscience-Landmark
Subjects:
machine learning
linear regression
integer programming
chemoinformatics
materials informatics
qsar/qspr
molecular design
Online Access:https://www.imrpress.com/journal/FBL/27/6/10.31083/j.fbl2706188

Internet

https://www.imrpress.com/journal/FBL/27/6/10.31083/j.fbl2706188

Similar Items