Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3-MedSci.cn

Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3

He, XB; Man, VH; Ji, BH; Xie, XQ; Wang, JM

Wang, JM (reprint author), Univ Pittsburgh, Sch Pharm, Dept Pharmaceut Sci, Pittsburgh, PA 15261 USA.; Wang, JM (reprint author), Univ Pittsburgh, Sch Pharm, Computat Chem Genom Screening Ctr, 718 Salk Hall, Pittsburgh, PA 15261 USA.

Abstract

We participatedin the Cathepsin S (CatS) sub-challenge of the Drug Design Data Resource (D3R) Grand Challenge 3 (GC3) in 2017 to blindly predict the b......

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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

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