Bioinformatic data set_Omilla

NIAID Data Ecosystem2026-05-02 收录

网络药理学

分子对接

数据链接：

https://figshare.com/articles/dataset/Bioinformatic_data_set_Omilla/27208560 数据链接链接失效反馈

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Investigating the potential mechanisms of ASR in treating atherosclerosis using network pharmacology and molecular docking

创建时间：

2024-10-11

Exploring the binding capacity of lactic acid bacteria derived bacteriocins against RBD of SARS-CoV-2 Omicron variant by molecular simulations

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

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

Docking of native peptide (CRIPT) to bound structures and the best clustered one obtained from PRS.

分子对接

肽段结构预测

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

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

Bioinformatic data set_Omilla

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