Cycle-configuration descriptors: a novel graph-theoretic approach to enhancing molecular inference

Cycle-configuration descriptors: a novel graph-theoretic approach to enhancing molecular inference

Abstract Inference of molecules with desired activities/properties is one of the key and challenging issues in cheminformatics and bioinformatics. For that purpose, our research group has recently developed a state-of-the-art framework mol-infer for molecular inference. This framework first construc...

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Bibliographic Details
Main Authors: Bowen Song, Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Tatsuya Akutsu
Format: Article
Language:English
Published: BMC 2025-08-01
Series:Journal of Cheminformatics
Subjects:
Inverse QSAR/QSPR
Molecular inference
Descriptor design
Mixed integer linear programming
Machine learning
Online Access:https://doi.org/10.1186/s13321-025-01042-z
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https://doi.org/10.1186/s13321-025-01042-z

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