Mol-CycleGAN: a generative model for molecular optimization

Journal of Cheminformatics

Tomasz Danel¹  Jan Kaczmarczyk¹  Michał Warchoł¹  Krzysztof Rataj¹  Łukasz Maziarka¹  Agnieszka Pocha² 

[1] Ardigen;Faculty of Mathematics and Computer Science, Jagiellonian University;

关键词: Drug design;    Molecular optimization;    Generative models;    Deep learning;   

DOI  :  10.1186/s13321-019-0404-1

来源: DOAJ

【 摘 要 】

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 that generates optimized compounds with high structural similarity to the original ones. Namely, given a molecule our model generates a structurally similar one with an optimized value of the considered property. We evaluate the performance of the model on selected optimization objectives related to structural properties (presence of halogen groups, number of aromatic rings) and to a physicochemical property (penalized logP). In the task of optimization of penalized logP of drug-like molecules our model significantly outperforms previous results.

【 授权许可】

Unknown