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Is structure based drug design ready for selectivity optimization?
Alchemical free energy calculations are now widely used to drive or maintain potency in small molecule lead optimization with a roughly 1 kcal/mol accuracy. Despite this, the potential to use free energy calculations to drive optimization of compound selectivity among two similar targets has been re...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8310368/ https://www.ncbi.nlm.nih.gov/pubmed/33119284 http://dx.doi.org/10.1021/acs.jcim.0c00815 |