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凡默谷技術(shù)部精取了2016-2020年10月, ADMET Predictor在環(huán)境、食品安全等領(lǐng)域的應(yīng)用文章16篇。

其中編號(hào)1-2的文章是2019年8月-2020年10月新增的文章。

希望對(duì)您的業(yè)務(wù)或?qū)I(yè)學(xué)習(xí)有所幫助。內(nèi)容如下：

1.  蒽醌的肝毒性：結(jié)合體外細(xì)胞毒性和計(jì)算機(jī)反向劑量學(xué)兩種方法進(jìn)行評(píng)估

Liver toxicity of anthraquinones: A combined in vitro cytotoxicity and in silico reverse dosimetry evaluation

Liu Y, Mapa ST, Sprando RL. Food and Chemical Toxicology. Volume 140, June 2020. IF=4.679

ADMET Predictor 的作用：預(yù)測(cè)化合物的理化性質(zhì)

2.  通過(guò)體外劑量-效應(yīng)數(shù)據(jù)，整合藥代動(dòng)力學(xué)和體內(nèi)暴露的信息，從而對(duì)化學(xué)品進(jìn)行篩選和排序的分層方法

Tiered approaches for screening and prioritizing chemicals through integration of pharmacokinetics and exposure information with in vitro dose-response data.

Leonard JA, Tan YM. Computational Toxicology. Volume 12, November 2019, 100101. CiteScore=2.5

ADMET Predictor 的作用：預(yù)測(cè)化合物的CYP酶動(dòng)力學(xué)參數(shù)Km，Vmax，清除率CL

3.  通過(guò)計(jì)算機(jī)預(yù)測(cè)支持環(huán)境化學(xué)品在體內(nèi)的機(jī)制：重點(diǎn)關(guān)注在代謝機(jī)制

Supporting systems science through in silico applications: A focus on informing metabolic mechanisms. 
Leonard JA. Current Opinion in Toxicology. May 1, 2019. CiteScore=3.8

ADMET Predictor 的作用：預(yù)測(cè)環(huán)境化學(xué)品在體內(nèi)的代謝

4.  研究雙酚類化合物與血漿蛋白之間的相互作用機(jī)理：通過(guò)仿生液相色譜，分子對(duì)接模擬和計(jì)算機(jī)模擬預(yù)測(cè)得到的洞見(jiàn)

Scrutinizing the interactions between bisphenol analogues and plasma proteins: Insights from biomimetic liquid chromatography, molecular docking simulations and in silico predictions. 

Grumetto L, Barbato F, Russo G. Environ Toxicol Pharmacol. May 1, 2019.IF=3.292

ADMET Predictor 的作用：雙酚類化合物的毒性、血漿蛋白結(jié)合率、全血-血漿濃度比、分布容積Vd等

5.  重新審視原料藥API排放對(duì)魚(yú)類的毒性：通過(guò)整合乙酰膽堿酯酶基于配體/靶標(biāo)結(jié)構(gòu)評(píng)估，更深地理解機(jī)理

Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase. 
Minovski N, Sa?an MT, Emino?lu EM, Erdem SS, Novi? M. Ecotoxicol Environ Saf.Feb 6, 2019. IF=4.872

ADMET Predictor 的作用: 采用自建模型模塊獲得開(kāi)發(fā)毒性預(yù)測(cè)模型的化學(xué)描述符

6.  植物從水和土壤中吸收藥物后的代謝：綜述

Metabolization of pharmaceuticals by plants after uptake from water and soil: A review.

Klampfl CW. Trends Analyt Chem. Feb 1, 2019. IF=9.801

ADMET Predictor 的作用: 綜述-預(yù)測(cè)代謝產(chǎn)物

7.  人CYP2A6，CYP2B6和CYP2E1選擇性地將多氯聯(lián)苯代謝為羥基化代謝物

Human CYP2A6, CYP2B6 and CYP2E1 Atropselectively Metabolize Polychlorinated Biphenyls to Hydroxylated Metabolites. 
Uwimana E, Ruiz P, Li X, Lehmler HJ. Environ Sci Technol. Dec 21, 2018. IF=7.864

ADMET Predictor 的作用: 預(yù)測(cè)化合物的代謝性質(zhì)和代謝位點(diǎn)

8.  測(cè)試化學(xué)品對(duì)人類和生態(tài)物種內(nèi)分泌干擾可能性的新方法

New Approach Methods for Testing Chemicals for Endocrine Disruption Potential. 
Judson RS, Friedman KP, Houck K, Mansouri K, Browne P, Kleinstreuer NC. Current Opinion in Toxicology. 2018 October 3. PII: S2468-2020(17)30146-8.CiteScore=3.8

ADMET Predictor 的作用: 預(yù)測(cè)化合物的代謝產(chǎn)物

9.  采用計(jì)算機(jī)對(duì)15,145種有機(jī)化學(xué)品的體內(nèi)處置和化學(xué)毒性進(jìn)行排序和推導(dǎo)

In silico scaling and prioritization of chemical disposition and chemical toxicity of 15,145 organic chemicals. 
Matthews EJ. Computational Toxicology. 2018 August 2. 2468-1113.CiteScore=2.5

ADMET Predictor 的作用：搭建化學(xué)品處置（暴露量）的預(yù)測(cè)模型.

10. 采用生理藥代動(dòng)力學(xué)PBPK模型評(píng)估結(jié)構(gòu)和PK性質(zhì)類似的化合物

Structural and functional pharmacokinetic analogs for physiologically based pharmacokinetic (PBPK) model evaluation. 
Ellison CA. Regul Toxicol Pharmacol. 2018 Sep 8; 99:61-77. IF=2.652

ADMET Predictor 的作用：預(yù)測(cè)化合物的ADME性質(zhì)，是否為P-pg底物

11.  采用有機(jī)化學(xué)品的理化性質(zhì)進(jìn)行人體內(nèi)暴露量估算與排序的一種計(jì)算機(jī)方法

Introducing a computational method to estimate and prioritize systemic body exposure of organic chemicals in humans using their physicochemical properties. 
Matthews EJ. Computational Toxicology. Aug 10, 2018. CiteScore=2.5

ADMET Predictor 的作用：構(gòu)建化學(xué)品的體內(nèi)處置的定量結(jié)構(gòu)性質(zhì)關(guān)系QSPR模型

12.  通過(guò)定量構(gòu)效關(guān)系QSAR方法預(yù)測(cè)污染物的毒性

Quantitative Structure–Activity Relationship Methods for the Prediction of the Toxicity of Pollutants. 
Satpathy R. Environ Chem Lett. Jul 20, 2018. IF=5.922

ADMET Predictor 的作用：預(yù)測(cè)預(yù)測(cè)毒性的各種軟件資源

13.  使用Tox21 10k 化合物庫(kù)預(yù)測(cè)人體潛在健康風(fēng)險(xiǎn)的直觀方法

An Intuitive Approach for Predicting Potential Human Health Risk with the Tox21 10k Library. 
Sipes NS, Wambaugh JF, Pearce R, Auerbach SS, Wetmore BA, Hsieh J, Shapiro AJ, Svoboda D, DeVito MJ, Ferguson SS. Environ Sci Technol. Aug 15, 2017. IF=7.864

ADMET Predictor 的作用：預(yù)測(cè)Tox21庫(kù)中化合物的logP，pKa, 藥物在血漿中的游離百分?jǐn)?shù)fup, 固有清除率CL等

14. 通過(guò)制藥領(lǐng)域的機(jī)器學(xué)習(xí)方法了解環(huán)境化學(xué)品在人體的血漿蛋白結(jié)合：模型預(yù)測(cè)的適用范圍和限制

Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability. 

Ingle BL, Veber BC, Nichols JW, Tornero-Velez R. J Chem Inf Model. Sep 29, 2016.IF=4.549

ADMET Predictor的作用：預(yù)測(cè)化合物的pKa

15. 預(yù)測(cè)環(huán)境化學(xué)品的代謝產(chǎn)物的雌激素生物活性

Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites. 
Pinto CL, Mansouri K, Judson RS, Browne P. Chem Res Toxicol. Aug 10, 2016.IF=3.184

ADMET Predictor的作用：預(yù)測(cè)化學(xué)品的初級(jí)和次級(jí)代謝產(chǎn)物

16. 研究暴露量和藥代動(dòng)力學(xué)對(duì)基于不良反應(yīng)結(jié)果途徑的化學(xué)品進(jìn)行體外高通量篩選的影響的工作流程

A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways .
Phillips MB, Leonard JA, Grulke CM, Edwards SW, Chang DT, Brooks R, Goldsmith MR, El-Masri H, Tan YM. Environ Health Perspect. Jan 1, 2016. IF=8.382

ADMET Predictor的作用：預(yù)測(cè)化合物的理化性質(zhì)，血腦屏障透過(guò)BBB

點(diǎn)擊查看其他文獻(xiàn)

• ADMET Predictor在藥化、天然藥化、CADD的應(yīng)用文章列表匯總 （2016-2020）

• 采用ADMET Predictor預(yù)測(cè)吸收與代謝性質(zhì)的應(yīng)用文章匯總 （2016-2020）

• 采用ADMET Predictor預(yù)測(cè)化合物毒性的應(yīng)用文章匯總 （2016-2020）

• ADMET Predictor在預(yù)測(cè)資源或模型開(kāi)發(fā)的應(yīng)用文章匯總（2016-2020）

• 中國(guó)用戶采用ADMET Predictor發(fā)表的應(yīng)用文章匯總 （2016-2020）