D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and affinity challenges. Herein, we report on the results of Grand Challenge 4 (GC4). GC4 focused on proteins beta secretase 1 and Cathepsin S, and was run...

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Publicado en:J Comput Aided Mol Des
Autores principales: Parks, Conor D., Gaieb, Zied, Chiu, Michael, Yang, Huanwang, Shao, Chenghua, Walters, W. Patrick, Jansen, Johanna M., McGaughey, Georgia, Lewis, Richard A., Bembenek, Scott D., Ameriks, Michael K., Mirzadegan, Tara, Burley, Stephen K., Amaro, Rommie E., Gilson, Michael K.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2020
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Article
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC7261493/
https://ncbi.nlm.nih.gov/pubmed/31974851
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00289-y
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