Molecule auto-correction to facilitate molecular design

Molecule auto-correction to facilitate molecular design

Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to min...

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Veröffentlicht in:Journal of computer-aided molecular design 2024-12, Vol.38 (1), p.10, Article 10
Hauptverfasser: Kerstjens, Alan, De Winter, Hans
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Animal Anatomy
Chemistry
Chemistry and Materials Science
Computational Chemistry
Computer Applications in Chemistry
Computer-Aided Design
Design
Dictionaries
Error correction
Histology
Morphology
Pharmaceutical sciences
Physical Chemistry
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Zusammenfassung:Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators. Graphical abstract
ISSN:0920-654X
1573-4951
1573-4951
DOI:10.1007/s10822-024-00549-1