ADMET Predictor在环境、食品安全等领域的应用文章汇总 （2016年-2020年10月）
导 读
凡默谷技术部精取了2016-2020年10月, ADMET Predictor在环境、食品安全等领域的应用文章16篇。
其中编号1-2的文章是2019年8月-2020年10月新增的文章。
希望对您的业务或专业学习有所帮助。内容如下：
1. 蒽醌的肝毒性：结合体外细胞毒性和计算机反向剂量学两种方法进行评估
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：预测化合物的理化性质
2. 通过体外剂量-效应数据，整合药代动力学和体内暴露的信息，从而对化学品进行筛选和排序的分层方法
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：预测化合物的CYP酶动力学参数Km，Vmax，清除率CL
3. 通过计算机预测支持环境化学品在体内的机制：重点关注在代谢机制
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：预测环境化学品在体内的代谢
4. 研究双酚类化合物与血浆蛋白之间的相互作用机理：通过仿生液相色谱，分子对接模拟和计算机模拟预测得到的洞见
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：双酚类化合物的毒性、血浆蛋白结合率、全血-血浆浓度比、分布容积Vd等
5. 重新审视原料药API排放对鱼类的毒性：通过整合乙酰胆碱酯酶基于配体/靶标结构评估，更深地理解机理
Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase.
Minovski N, Saçan MT, Eminoğlu EM, Erdem SS, Novič M. Ecotoxicol Environ Saf.Feb 6, 2019. IF=4.872
ADMET Predictor 的作用: 采用自建模型模块获得开发毒性预测模型的化学描述符
6. 植物从水和土壤中吸收药物后的代谢：综述
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: 综述-预测代谢产物
7. 人CYP2A6，CYP2B6和CYP2E1选择性地将多氯联苯代谢为羟基化代谢物
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: 预测化合物的代谢性质和代谢位点
8. 测试化学品对人类和生态物种内分泌干扰可能性的新方法
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: 预测化合物的代谢产物
9. 采用计算机对15,145种有机化学品的体内处置和化学毒性进行排序和推导
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：搭建化学品处置（暴露量）的预测模型.
10. 采用生理药代动力学PBPK模型评估结构和PK性质类似的化合物
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：预测化合物的ADME性质，是否为P-pg底物
11. 采用有机化学品的理化性质进行人体内暴露量估算与排序的一种计算机方法
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：构建化学品的体内处置的定量结构性质关系QSPR模型
12. 通过定量构效关系QSAR方法预测污染物的毒性
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：预测预测毒性的各种软件资源
13. 使用Tox21 10k 化合物库预测人体潜在健康风险的直观方法
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：预测Tox21库中化合物的logP，pKa, 药物在血浆中的游离百分数fup, 固有清除率CL等
14. 通过制药领域的机器学习方法了解环境化学品在人体的血浆蛋白结合：模型预测的适用范围和限制
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：预测化合物的pKa
15. 预测环境化学品的代谢产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：预测化学品的初级和次级代谢产物
16. 研究暴露量和药代动力学对基于不良反应结果途径的化学品进行体外高通量筛选的影响的工作流程
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：预测化合物的理化性质，血脑屏障透过BBB