The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Optimization of binding affinities for compounds to their target protein is a primary objective in drug discovery. Herein we report on a collaborative study that evaluates a set of compounds binding to ROS1 kinase. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuu...

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Detalles Bibliográficos
Autores principales: Wan, Shunzhou, Bhati, Agastya P., Wright, David W., Wade, Alexander D., Tresadern, Gary, van Vlijmen, Herman, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9211793/
https://www.ncbi.nlm.nih.gov/pubmed/35729177
http://dx.doi.org/10.1038/s41598-022-13319-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9211793/
https://www.ncbi.nlm.nih.gov/pubmed/35729177
http://dx.doi.org/10.1038/s41598-022-13319-6

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