Cargando…
Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning
Accurate and efficient prediction of protein-ligand interactions has been a long-lasting dream of practitioners in drug discovery. The insufficient treatment of hydration is widely recognized to be a major limitation for accurate protein-ligand scoring. Using an integration of molecular dynamics sim...
Autores principales: | Mahmoud, Amr H., Masters, Matthew R., Yang, Ying, Lill, Markus A. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814895/ https://www.ncbi.nlm.nih.gov/pubmed/36703428 http://dx.doi.org/10.1038/s42004-020-0261-x |
Ejemplares similares
-
Instantaneous generation of protein hydration properties from static structures
por: Ghanbarpour, Ahmadreza, et al.
Publicado: (2020) -
The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning
por: Decherchi, Sergio, et al.
Publicado: (2015) -
Accurate Physical Property Predictions via Deep Learning
por: Hou, Yuanyuan, et al.
Publicado: (2022) -
Analysis
of Factors Influencing Hydration Site Prediction
Based on Molecular Dynamics Simulations
por: Yang, Ying, et al.
Publicado: (2014) -
Elucidation of the Hydration Reaction of UHPC Using the PONKCS Method
por: Kang, Hyunuk, et al.
Publicado: (2020)