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Example data for fragalysis uploads
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创建时间：
2021-06-10
相关数据集
Docking information for the optimal berberine derivatives docked to kinase domains of BRAF.
Run: 10; crystal = 5; iterations = 50; T = 298.15 K.
NIAID Data Ecosystem140
Average and median values of the lowest RMSD reported for rDock (dock and dock_solv potentials), AutoDock Vina, and iDock.
Values calculated for all structures in the testing set (A), only for structures for which all programs completed docking (B), and only for structures for which RMSD values of poses found by all progr
NIAID Data Ecosystem70
Comparison of the best poses found with Glide/XP and GOLD for selected drugs binding to open hERG1 channel.
In parentheses is the population of the cluster from which the best pose comes from (always most populated one). In the case of Glide/XP, the output is only giving the selected best poses using a sele
NIAID Data Ecosystem70
S5 File.docx
Torsion Tables. a) 6M0J Vina Autodock results, b) 6WKP Vina Autodock results.
DataCite Commons2020-08-25 更新70
