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Layer-wise relevance propagation of InteractionNet explains protein–ligand interactions at the atom level

Development of deep-learning models for intermolecular noncovalent (NC) interactions between proteins and ligands has great potential in the chemical and pharmaceutical tasks, including structure–activity relationship and drug design. It still remains an open question how to convert the three-dimens...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Cho, Hyeoncheol, Lee, Eok Kyun, Choi, Insung S.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7713352/
https://ncbi.nlm.nih.gov/pubmed/33273642
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-78169-6
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