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Computer softwares used in drug metabolism prediction

NIAID Data Ecosystem2026-03-09 收录

代谢物预测

计算化学软件

数据链接：

https://figshare.com/articles/dataset/Computer_softwares_used_in_drug_metabolism_prediction/3166777 数据链接链接失效反馈

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资源简介：

Extracted from this reference http://www.nature.com/nrd/journal/v14/n6/full/nrd4581.html

应用场景：

创建时间：

2016-04-08

代谢物预测

基因组规模代谢模型

Additional file 11: Dataset S6. A list of 14,642 metabolite-gene-pathway sets (MGPs) predicted using Human1 for the PCAWG and TCGA samples that represent 18 cancer types.

DataCite Commons2024-08-15 更新120

Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism

代谢物预测

计算方法评估

In this study the performance of a selection of computational models for the prediction of metabolites and/or sites of metabolism was investigated. These included models incorporated in the MetaPrint2

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Table_1_Improved Metabolite Prediction Using Microbiome Data-Based Elastic Net Models.xlsx

微生物组数据分析

代谢物预测

Microbiome data are becoming increasingly available in large health cohorts, yet metabolomics data are still scant. While many studies generate microbiome data, they lack matched metabolomics data or

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Genotype files

遗传变异

代谢物预测

for "Comparing feature selection and machine learning approaches for predicting CYP2D6 methylation from genetic variations"

Mendeley Data2024-01-31 更新110

Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9

代谢物预测

计算药物化学

Cytochromes P450 3A4, 2D6, and 2C9 metabolize a large fraction of drugs. Knowing where these enzymes will preferentially oxidize a molecule, the regioselectivity, allows medicinal chemists to plan how

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Computer softwares used in drug metabolism prediction

资源简介：

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