D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

Gaieb, Zied ; Liu, Shuai ; Gathiaka, Symon ; Chiu, Michael ; Yang, Huanwang ; Shao, Chenghua ; Feher, Victoria A. ; Walters, W. Patrick ; Kuhn, Bernd ; Rudolph, Markus G. ; Burley, Stephen K. ; Gilson, Michael K. ; Amaro, Rommie E.

Journal of computer-aided molecular design, 2018-01, Vol.32 (1), p.1-20 [Periódico revisado por pares]

Cham: Springer International Publishing

Texto completo disponível