Crossover operators for molecular graphs with an application to virtual drug screening

Crossover operators for molecular graphs with an application to virtual drug screening

Abstract Genetic algorithms are a powerful method to solve optimization problems with complex cost functions over vast search spaces that rely in particular on recombining parts of previous solutions. Crossover operators play a crucial role in this context. Here, we describe a large class of these o...

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Bibliographic Details
Main Authors: Nico Domschke, Bruno J. Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, Peter F. Stadler
Format: Article
Language:English
Published: BMC 2025-06-01
Series:Journal of Cheminformatics
Subjects:
Crossover
Graph theory
Genetic algorithm
Virtual screening
Online Access:https://doi.org/10.1186/s13321-025-00958-w
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https://doi.org/10.1186/s13321-025-00958-w

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