Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery. Compared with traditional similarity-based machine learning methods, deep learning frameworks for LBVS can more effectively extract...

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Detalles Bibliográficos
Autores principales: Gu, Yaowen, Li, Jiao, Kang, Hongyu, Zhang, Bowen, Zheng, Si
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10459669/
https://www.ncbi.nlm.nih.gov/pubmed/37630234
http://dx.doi.org/10.3390/molecules28165982

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10459669/
https://www.ncbi.nlm.nih.gov/pubmed/37630234
http://dx.doi.org/10.3390/molecules28165982

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