Mol-CycleGAN: a generative model for molecular optimization

Mol-CycleGAN: a generative model for molecular optimization

Abstract Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To improve the compound design process, we introduce Mol-CycleGAN—a CycleGAN-based model th...

Full description

Bibliographic Details
Main Authors: Łukasz Maziarka, Agnieszka Pocha, Jan Kaczmarczyk, Krzysztof Rataj, Tomasz Danel, Michał Warchoł
Format: Article
Language:English
Published: BMC 2020-01-01
Series:Journal of Cheminformatics
Subjects:
Drug design
Molecular optimization
Generative models
Deep learning
Online Access:https://doi.org/10.1186/s13321-019-0404-1

Internet

https://doi.org/10.1186/s13321-019-0404-1

Similar Items