Screening Novel Inhibitors by MolCLR

NIAID Data Ecosystem2026-05-02 收录

药物虚拟筛选

阿尔茨海默病药物靶点

数据链接：

https://zenodo.org/record/14585019 数据链接链接失效反馈

官方服务：

资源简介：

data and scripts for paper "In Silico Screening of Small Molecule Inhibitors for Amyloid-β Aggregation"

创建时间：

2025-01-04

DUD-E Diverse

药物虚拟筛选

化合物分类

该数据集是一个包含102个靶标和大约150万个化合物的全面配体数据集，旨在为虚拟筛选方法提供一个平衡的基准数据集。其中，“Diverse”子集包含了来自8个靶标和8个诱饵集的116,105个化合物，每个靶标对应使用一个诱饵集，并根据蛋白质类型将这些化合物分为7类。该数据集的规模属于大型，所涉及的任务是虚拟筛选。

arXiv440

List of compounds and weighted score for molecular docking.

分子对接

药物虚拟筛选

List of compounds and weighted score for molecular docking.

NIAID Data Ecosystem40

Virtual screening data sets for fragmented interaction fingerprint

药物虚拟筛选

分子对接

Data sets containing docking poses, structure-activity relationship matrix (SARM) train-test splitting, and 2048 bits extended connectivity fingerprint (ECFP) descriptors for six biological targets. P

NIAID Data Ecosystem20

ATOM3D: Ligand Binding Affinity (LBA) Dataset

配体-蛋白质结合亲和力预测

药物虚拟筛选

Ligand Binding Affinity (LBA) dataset from the ATOM3D project. This upload includes five zipped data directories: Full, unsplit dataset in LMDB format Split datasets at 60% sequence identity, w

NIAID Data Ecosystem70

Table 3 in Monoterpene indole alkaloids from Vinca minor L. (Apocynaceae): Identification of new structural scaffold for treatment of Alzheimer's disease

阿尔茨海默病药物靶点

天然药物筛选

Table 3 Biological activities of isolated Vinca minor alkaloids. CompoundIC50 h AChE ± SEM (μM) aIC50 h BuChE ± SEM (μM) aIC50 POP ± SEM (μM) a% inhibition of GSK-3β SEM b ±logBB cPAMPA (P e; 10 6 cm

NIAID Data Ecosystem30

Screening Novel Inhibitors by MolCLR

资源简介：

相关数据集