Summary of the PhSIA Analysis.

Figshare2015-12-02 更新2026-04-29 收录

药效团分析

分子相互作用

数据链接：

https://figshare.com/articles/dataset/_Summary_of_the_PhSIA_Analysis_/925502 数据链接链接失效反馈

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aS, steric; E, electrostatic; H, hydrophobic; D, hydrogen bond donor; A, hydrogen bond acceptor.

创建时间：

2015-12-02

Boundary Optimisation Data

分子相互作用

势能计算

The reference and test sets required to build GP potentials of the CO 2 -CO 2 , CO 2 -Ne, CO-Ne, HF-Ne and HF-Na + interactions via sequential design. The final va

DataCite Commons2021-09-24 更新110

Exploration of molecular interactions between scoparone and associated compounds with Constitutive androstane receptor (CAR) leading to gallstone prevention: an in silico investigation

分子相互作用

胆结石预防

Scoparone (6, 7 dimethylesculetin) is a biologically active compound derived from the herb Artemisia capillaris having anti-inflammatory, anti-lipemic, and anti-allergic roles. Activation of the const

Mendeley Data2024-06-25 更新100

Additional file 1 of QPHAR: quantitative pharmacophore activity relationship: method and validation

药物设计

药效团分析

Additional file 1. Metadata of all datasets used for CV studies with 20–80 split.

DataCite Commons2021-08-10 更新70

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB

蛋白质晶体学

分子相互作用

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB Descriptor: 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-c

Protein Data Bank Japan2023-10-04 更新100

PDB: 3G04, Crystal structure of TSH receptor in complex with human mAb autoantibody M22 (311K, 38°C, 200 ns): random seed #2

蛋白质结构

分子相互作用

3G04, Crystal structure of TSH receptor in complex with human mAb autoantibody M22 (311K, 38°C, 200 ns): random seed #2. Contains PDBs obtained every 50 ns and free binding energy calculations.

DataONE2025-11-26 更新80

Summary of the PhSIA Analysis.

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