Protein–ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3

We report the performance of HADDOCK in the 2018 iteration of the Grand Challenge organised by the D3R consortium. Building on the findings of our participation in last year’s challenge, we significantly improved our pose prediction protocol which resulted in a mean RMSD for the top scoring pose of...

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Detalles Bibliográficos
Autores principales: Koukos, Panagiotis I., Xue, Li C., Bonvin, Alexandre M. J. J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6373529/
https://www.ncbi.nlm.nih.gov/pubmed/30128928
http://dx.doi.org/10.1007/s10822-018-0148-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6373529/
https://www.ncbi.nlm.nih.gov/pubmed/30128928
http://dx.doi.org/10.1007/s10822-018-0148-4

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