DockedAC

NIAID Data Ecosystem2026-05-02 收录

药物活性悬崖预测

分子对接

数据链接：

https://zenodo.org/record/11485279 数据链接链接失效反馈

官方服务：

资源简介：

2024-12-01 Add structures from DSDPFlex and Karmadock Dataset for activity cliffs with structure information. For detailed descriptions, see https://anonymous.4open.science/r/DockedAC-ICLR/README.md

创建时间：

2024-12-10

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000400552187_N3

病毒蛋白结构

分子对接

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000400552187_N3 Descriptor: 3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine, Non-structural pro

Protein Data Bank Japan2024-05-22 更新90

BindingDB Entry 50018784: Single-digit nanomolar inhibitors lock the aromatase active site via a dualsteric targeting strategy.

芳香化酶抑制剂

分子对接

Small molecule binding data for protein Aromatase, Uniprot P11511

DataCite Commons2024-04-26 更新60

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

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

Best docking scores among the different LeuRS domains.

蛋白质结构域对接

分子对接

Best docking scores among the different LeuRS domains.

NIAID Data Ecosystem40