COMA: efficient structure-constrained molecular generation using contractive and margin losses

BACKGROUND: Structure-constrained molecular generation is a promising approach to drug discovery. The goal of structure-constrained molecular generation is to produce a novel molecule that is similar to a given source molecule (e.g. hit molecules) but has enhanced chemical properties (for lead optim...

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Detalles Bibliográficos
Autores principales: Choi, Jonghwan, Seo, Sangmin, Park, Sanghyun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850577/
https://www.ncbi.nlm.nih.gov/pubmed/36658602
http://dx.doi.org/10.1186/s13321-023-00679-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850577/
https://www.ncbi.nlm.nih.gov/pubmed/36658602
http://dx.doi.org/10.1186/s13321-023-00679-y

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