Ligands that are scored best only in GDP-bound Rab11a (PDB entry 1OIV_A).

NIAID Data Ecosystem2026-03-10 收录

数据链接：

https://figshare.com/articles/dataset/Ligands_that_are_scored_best_only_in_GDP-bound_Rab11a_PDB_entry_1OIV_A_/6452408 数据链接链接失效反馈

官方服务：

资源简介：

Ligands that are scored best only in GDP-bound Rab11a (PDB entry 1OIV_A).

创建时间：

2018-06-06

Development and Evaluation of GlycanDock: A Protein–Glycoligand Docking Refinement Algorithm in Rosetta

蛋白质-配体对接

计算结构生物学

Carbohydrate chains are ubiquitous in the complex molecular processes of life. These highly diverse chains are recognized by a variety of protein receptors, enabling glycans to regulate many biologica

NIAID Data Ecosystem50

List of compounds identified by SBVS and LBVS

虚拟筛选

药物发现

Table S1: List of 45 compounds identified by SBVS; Table S2: List of 42 compounds identified by LBVS.

NIAID Data Ecosystem40

Additional file 1 of Cache: Utilizing ultra-large library screening in Rosetta to identify novel binders of the WD-repeat domain of Leucine-Rich Repeat Kinase 2

蛋白质-配体对接

虚拟筛选

Supplementary material 1. Files S: All clustered PDB structures and clustering information from the MDsimulation.

DataCite Commons2025-09-26 更新20

BayesBind

虚拟筛选

机器学习

BayesBind数据集是由北卡罗来纳大学教堂山分校的研究团队创建，用于评估虚拟筛选模型的性能。该数据集包含14个验证目标和11个测试目标，平均每个目标有297个已知活动，旨在解决机器学习模型在结构不相似的蛋白质目标上的评估问题。数据集通过从BigBind验证和测试集中选择目标，并确保随机化合物与活性分子来自同一化学空间，从而提高了评估的准确性和实用性。

arXiv2024-03-16 更新50

Search for β 2 Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

虚拟筛选

分子动力学模拟

We designed a program called MolGridCal that can be used to screen small molecule database in grid computing on basis of JPPF grid environment. Based on MolGridCal program, we proposed an integrated s

NIAID Data Ecosystem40

Ligands that are scored best only in GDP-bound Rab11a (PDB entry 1OIV_A).

资源简介：

相关数据集