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The binding affinity results of the ligands and protein targets.

NIAID Data Ecosystem2026-05-02 收录

数据链接：

https://figshare.com/articles/dataset/The_binding_affinity_results_of_the_ligands_and_protein_targets_/26873986 数据链接链接失效反馈

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资源简介：

The binding affinity results of the ligands and protein targets.

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创建时间：

2024-08-29

抗病毒肽设计

分子对接

The changes in the SARS-CoV-2 genome have resulted in the emergence of new variants. Some of the variants have been classified as variants of concern (VOC). These strains have higher transmission rate

Taylor & Francis Group2023-11-09 更新60

Docking scores and energy minimization of target proteins.

分子对接

蛋白质-配体相互作用

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

Hydrogen Bonding Penalty upon Ligand Binding

分子对接

药物结合自由能计算

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

PDBbind v.2013 core set prepared

分子对接

函数优化

PDBbind v.2013 core set manually curated to optimize the hydrogen bond network considering protein and ligand protonation states. The description of this dataset preparation is published in the follow

NIAID Data Ecosystem30

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

分子对接

抗癌药物结合特性

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

Figshare2013-10-04 更新10