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Calculate Protein-Ligand Binding Affinities with the Extended Linear Interaction Energy Method: Application on the Cathepsin S Set in the D3R Grand Challenge 3
We participated the Cathepsin S (CatS) sub-challenge of the Drug Design Data Resource (D3R) Grand Challenge 3 (GC3) in 2017 to blindly predict the binding poses of 24 CatS-bound ligands, the binding affinity ranking of 136 ligands, and the binding free energies of a subset of 33 ligands in Stage 1A...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6608581/ https://ncbi.nlm.nih.gov/pubmed/30218199 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0162-6 |
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