MACCS Fingerprints

kaggle2022-06-17 更新2024-03-08 收录

化学信息学

药物设计

数据链接：

https://www.kaggle.com/datasets/gauravan/maccs-fingerprints 数据链接链接失效反馈

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资源简介：

Fingerprints of Compounds Inhibiting Human AChE Enzyme

抑制人类乙酰胆碱酯酶（Acetylcholinesterase, AChE）的化合物指纹图谱

创建时间：

2022-06-17

Quantitative structure–activity relationship study of amide mosquito repellents

化学信息学

驱蚊剂

A quantitative structure–activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these ami

DataCite Commons2020-09-02 更新160

Multi-Fingerprint Dataset

分子指纹计算

化学信息学

This dataset contains 24 molecular fingerprints calculated for a large set of structures taken from MCULE, SAVI, DUDE, LITPCBA, DEKOIS and MUV. Each zip file contains different fingerprints calculated

Zenodo2021-10-07 更新20

Compound 530400: Dihydro-5-methyl-2(3H)-thiophenone

化学信息学

化合物数据

Chemical compound data from PubChem database. IUPAC Name: 5-methylthiolan-2-one. Molecular Formula: C5H8OS. Molecular Weight: 116.18. This dataset contains...

data.gov00

Reaction Schemes Visualized in Network Form: The Syntheses of Strychnine as an Example

化学合成路线可视化

化学信息学

Representation of synthesis sequences in a network form provides an effective method for the comparison of multiple reaction schemes and an opportunity to emphasize features such as reaction scale tha

Figshare2016-02-19 更新40

MOESM2 of Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics

化学反应网络分析

化学信息学

Additional file 2. Input file for analysis of the methyl butanoate network.

Figshare2018-03-10 更新10