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Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors
With the ever-increasing number of synthesis-on-demand compounds for drug lead discovery, there is a great need for efficient search technologies. We present the successful application of a virtual screening method that combines two advances: (1) it avoids full library enumeration (2) products are e...
| 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/PMC9616902/ https://www.ncbi.nlm.nih.gov/pubmed/36307407 http://dx.doi.org/10.1038/s41467-022-33981-8 |