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Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
Molecular docking has been successfully used in computer-aided molecular design projects for the identification of ligand poses within protein binding sites. However, relying on docking scores to rank different ligands with respect to their experimental affinities might not be sufficient. It is beli...
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| Publicado en: | J Comput Aided Mol Des |
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| Autores principales: | , , , , , , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2019
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7027993/ https://ncbi.nlm.nih.gov/pubmed/31691919 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-019-00240-w |
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