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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| 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 |