A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming

A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming

Abstract Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure activity/property relationship (inverse QSAR/QSPR) analysis, whic...

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Bibliographic Details
Main Authors: Naveed Ahmed Azam, Jianshen Zhu, Yanming Sun, Yu Shi, Aleksandar Shurbevski, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
Format: Article
Language:English
Published: BMC 2021-08-01
Series:Algorithms for Molecular Biology
Subjects:
QSAR/QSPR
Molecular design
Artificial neural network
Mixed integer linear programming
Enumeration of graphs
Online Access:https://doi.org/10.1186/s13015-021-00197-2

Internet

https://doi.org/10.1186/s13015-021-00197-2

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