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

Algorithms for Molecular Biology

Tatsuya Akutsu¹  Yu Shi²  Aleksandar Shurbevski²  Naveed Ahmed Azam²  Yanming Sun²  Jianshen Zhu²  Hiroshi Nagamochi²  Liang Zhao³ 

[1] Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho, 611-0011, Uji, Japan;Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, 606-8501, Kyoto, Japan;Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Yoshida Nakaadachi-cho, Sakyo, 606-8306, Kyoto, Japan;

关键词: QSAR/QSPR;    Molecular design;    Artificial neural network;    Mixed integer linear programming;    Enumeration of graphs;    Primary;    05C92;    92E10;    Secondary;    05C30;    68T07;    90C11;    92-04;   

DOI  :  10.1186/s13015-021-00197-2

来源: Springer

【 授权许可】

CC BY