Machine learning accelerates MD-based binding pose prediction between ligands and proteins

MOTIVATION: Fast and accurate prediction of protein–ligand binding structures is indispensable for structure-based drug design and accurate estimation of binding free energy of drug candidate molecules in drug discovery. Recently, accurate pose prediction methods based on short Molecular Dynamics (M...

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Detalles Bibliográficos
Autores principales: Terayama, Kei, Iwata, Hiroaki, Araki, Mitsugu, Okuno, Yasushi, Tsuda, Koji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2018
Materias:
Original Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6030886/
https://www.ncbi.nlm.nih.gov/pubmed/29040432
http://dx.doi.org/10.1093/bioinformatics/btx638

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6030886/
https://www.ncbi.nlm.nih.gov/pubmed/29040432
http://dx.doi.org/10.1093/bioinformatics/btx638

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