pdbbind-v2020

Name: pdbbind-v2020
Creator: Shen
Published: 2022-09-10T00:00:00+08:00

Zenodo2022-09-10 更新2026-04-07 收录

蛋白质-配体结合亲和力

药物虚拟筛选

数据链接：

https://zenodo.org/record/7014095 数据链接链接失效反馈

官方服务：

资源简介：

PDBbind-v2020 dataset reprocessed with Protein Preparation Wizard module in Schrodinger

提供机构：

Shen

创建时间：

2022-09-10

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

Reliable Prediction of the Protein–Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase

药物耐药突变预测

蛋白质-配体结合亲和力

Protein mutations that directly impair drug binding are related to therapeutic resistance, and accurate prediction of their impact on drug binding would benefit drug design and clinical practice. Here

NIAID Data Ecosystem20

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

Docking scores (kcal/mol) of GABA, ALA and MAL.

分子对接

药物虚拟筛选

Docking scores (kcal/mol) of GABA, ALA and MAL.

NIAID Data Ecosystem30