Virtual Screening by Acellera

NIAID Data Ecosystem2026-03-11 收录

药物虚拟筛选

新冠病毒靶点结构

数据链接：

https://figshare.com/articles/dataset/Virtual_Screening_by_Acellera/12102783 数据链接链接失效反馈

官方服务：

资源简介：

Virtual Screening campaign against main protease of SARS-CoV-2 using rDock and pharmacophoric filtering.

创建时间：

2020-04-09

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

Dataset supporting MOLSMARTS: Benchmarking of a virtual Pharmacophore-based SMARTS Reaction Chemical Library

虚拟化学库生成与基准测试

药物虚拟筛选

1. Research introduction A pharmacophore-based SMARTS reaction-driven virtual chemical library (MOLSMARTS and atom base library generation (MOLHYBRID), which both can generate chemically valid, synthe

Mendeley Data50

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558

新冠病毒靶点结构

抗病毒药物发现

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558

NIAID Data Ecosystem40

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

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