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...
Main Authors: | , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
BMC
2021-08-01
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Series: | Algorithms for Molecular Biology |
Subjects: | |
Online Access: | https://doi.org/10.1186/s13015-021-00197-2 |