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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2023
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| Materias: | |
| 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 |