Cargando…
Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors
[Image: see text] In computational drug discovery, ranking a series of compound analogues in the order that is consistent with the experimental binding affinities remains a challenge. Many of the computational methods available for evaluating binding affinities have adopted molecular mechanics (MM)-...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641631/ https://www.ncbi.nlm.nih.gov/pubmed/31458673 http://dx.doi.org/10.1021/acsomega.8b00175 |