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CReM: chemically reasonable mutations framework for structure generation

Structure generators are widely used in de novo design studies and their performance substantially influences an outcome. Approaches based on the deep learning models and conventional atom-based approaches may result in invalid structures and fail to address their synthetic feasibility issues. On th...

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Detalles Bibliográficos
Autor principal: Polishchuk, Pavel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7178718/
https://www.ncbi.nlm.nih.gov/pubmed/33430959
http://dx.doi.org/10.1186/s13321-020-00431-w

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