Chemical similarity scores among all drug-pairs

Figshare2020-03-06 更新2026-04-28 收录

药物化学信息

化合物相似性分析

数据链接：

https://figshare.com/articles/dataset/Chemical_similarity_scores_among_all_drug-pairs/11948910 数据链接链接失效反馈

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资源简介：

Pair-wise chemical similarity scores among all small-molecule drugs in Drugbank database

创建时间：

2020-03-06

Navigating into the Chemical Space of Monoamine Oxidase Inhibitors by Artificial Intelligence and Cheminformatics Approach

单胺氧化酶抑制剂设计

药物化学信息

The monoamine oxidase (MAO) enzyme class is a prevalent target for many neurodegenerative and depressive disorders. Even though scrutinization of many promising drugs for the treatment of MAO inhibiti

NIAID Data Ecosystem80

Global Analysis Reveals Families of Chemical Motifs Enriched for hERG Inhibitors

hERG心脏毒性预测

药物化学信息

Promiscuous inhibition of the human ether-à-go-go-related gene (hERG) potassium channel by drugs poses a major risk for life threatening arrhythmia and costly drug withdrawals. Current knowledge of th

NIAID Data Ecosystem50

Structures of FDA-approved drugs and their active metabolites and data sets of experimental PD and PK properties

药物化学信息

临床病理学

Data sets are extracted from the 2023 release of the e-Drug3D Database (2083 FDA-approved drug structures) e-Drug3D_2083.zip (contains e-Drug3D_2083.sdf) - Chemical Structures - The e-Drug3D collec

NIAID Data Ecosystem10

Novel Methods for Prioritizing “Close-In” Analogs from Structure–Activity Relationship Matrices

化合物虚拟筛选

药物化学信息

Here we describe the development of novel methods for compound evaluation and prioritization based on the structure–activity relationship matrix (SARM) framework. The SARM data structure allows automa

Figshare2017-07-13 更新50

TANGO paper building blocks and code-base

分子生成

药物化学信息

This data share contains:All enforced building block subsets used in the TANGO paperThe general building block stock (frag-reac-zinc-stock) The code-base used to run the experiments in the paper. It i

Figshare2025-11-16 更新10

Chemical similarity scores among all drug-pairs

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