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黄芪活性化合物与CRPC分子对接的数据
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创建时间：
2020-10-09
相关数据集
Docking scores and energy minimization of target proteins.
Molecular docking using models of receptor (protein) and ligand (Testosterone) was carried out using Schrodinger Glide Maestro, USA software. GPCR 205 displayed highest docking score of -8.3Kcal/mol.
Figshare2020-09-03 更新30
Different ligand efficiency indices measured for different ligands docked to BRAF.
Different ligand efficiency indices measured for different ligands docked to BRAF.
Figshare2018-03-23 更新10
Docking of native peptide (CRIPT) to bound structures and the best clustered one obtained from PRS.
aRMSD values between the top scoring pose in Ångstroms measured over all heavy atoms of the peptide and the peptide's position in the crystal structure.
NIAID Data Ecosystem10
Performance of different protein-ligand complex based approaches on the PDBBind datasets.
Performance of different protein-ligand complex based approaches on the PDBBind datasets.
Figshare2018-01-19 更新10
Hydrogen Bonding Penalty upon Ligand Binding
Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change of hydrogen bonding energy in the bindi
Figshare2016-01-18 更新10
