ADMET Predictor在預測資源或模型開發的應用文章匯總（2016-2020）

ADMET Predictor在預測資源或模型開發的應用文章匯總（2016-2020）

2020-11-16 20:31:27

導讀

凡默谷技術部精取了2016-2020年10月, ADMET Predictor在預測資源或模型開發的應用文章32篇。

有助于您了解QSAR, QSPR模型是如何搭建的，同時也可以了解到常用的ADMET預測工具或模型搭建工具有哪些軟件。

其中編號1-8的文章是2019年8月-2020年10月新增的文章。

希望對您的業務或專業學習有所幫助。內容如下：

1. 臨床前研究階段藥物發現和開發的計算方法

Computational Approaches in Preclinical Studies on Drug Discovery and Development

Wu F, Zhou Y, Li L, Shen X, Chen G, Wang X, Liang X, Huang Z. Front. Chem., 11 September 2020. IF=3.693

ADMET Predictor 的作用：預測化合物的ADMET性質

2. 潛在新型抗瘧疾2-氨基丙基氨基喹諾酮類藥物的設計、性質預測和測試

Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones

Clark RD, Morris D, Chinigo G, Lawless M, Prudhomme J, Le Roch KG, Lafuente MJ, Ferrer S, Gamo, FJ, Gadwood R, Woltosz WS. Journal of Computer-Aided Molecular Design. volume 34, pages1117–1132(2020). IF=2.546

ADMET Predictor 的作用：搭建活性QSAR模型，預測化合物的ADMET性質，制定ADMET風險系數

3. 通過蛋白質結構預測和配體分子對接的模擬發現潛在藥物的指南

User guide for the discovery of potential drugs via protein structure prediction and ligand docking simulation

Shaker B, Yu MS, Lee J, Lee Y, Jung C, Na D. Journal of Microbiology. 2020 Mar;58(3):235-244. IF=2.845

ADMET Predictor 的作用：預測化合物ADMET的工具

4. 抗結核化合物的藥物發現：計算機模擬策略

In Silico Strategies in Tuberculosis Drug Discovery

Macalino SJY, Billones JB, Organo VG, Carrillo MCO. Molecules. 2020, 25(3), 665.IF=3.267

ADMET Predictor 的作用：預測化合物藥代動力學PK性質的工具

5. 使用機器學習技術預測人血漿蛋白結合率的新策略

A novel strategy for prediction of human plasma protein binding using machine learning techniques

Yuana Y, Chang S, Zhang Z, Li Z, Li S, Xie P, Yau WP, Ling H, Cai W, Zhang Y, Xiang X. Chemometrics and Intelligent Laboratory Systems. Volume 199, 15 April 2020. IF=2.895

ADMET Predictor 的作用：開發預測血漿蛋白結合率的模型

6. 定量結構-藥代動力學關系分析在血液透析清除率預測模型中的應用

Application of a hemodialysis clearance prediction model using quantitative structure-pharmacokinetic relationship analysis

Suzuki D, Aoyama T, Nakajima J, Miyamoto A, Ako Y, Kikkawa A, Hiraki K, Matsumoto Y. Ther Apher Dial. 2020;24:655–667. IF=1.041

ADMET Predictor 的作用：開發預測血液透析后藥物清除率的模型

7. 預測化合物在大鼠的口服生物利用度：使用計算機模擬和化學結構參數將體外相關性的洞見轉移到（深度）機器學習模型上

Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

Schneckener S, Grimbs S, Hey J, Menz S, Osmers M, Schaper S, Hillisch A, G?ller AH. J. Chem. Inf. Model. 2019, 59, 11, 4893–4905. IF=4.549

ADMET Predictor 的作用：預測化合物的理化性質，血漿蛋白結合率，藥物游離分數Fu等

8. 通過帶有根拓撲扭轉指紋的機器學習方法預測pKa：應用到脂肪胺中

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines

Lu Y, Anand S, Shirley W, Gedeck P, Kelley BP, Skolnik S, Rodde S, Nguyen MA, Lindvall MK, Jia W. J. Chem. Inf. Model. 2019, 59, 11, 4706–4719. IF=4.549

ADMET Predictor 的作用：預測化合物的pKa

9. 通過建立定量構效關系QASR模型,預測具有潛在腎毒性的中藥成分

Development of quantitative structure-activity relationship models to predict potential nephrotoxic ingredients in traditional Chinese medicines.

YuqingSun, ShaozeShi, YaqiuLi, QiWang. Food and Chemical Toxicology. Volume 128, June 2019, Pages 163-170 IF=4.679

ADMET Predictor 的作用：搭建腎毒性的QASR預測模型

10. 用于輔助化合物生理動力學模型的開發和評價的計算機預測資源

In silico resources to assist in the development and evaluation of physiologically-based kinetic models.

Madden JC, Pawar G, Cronin MTD, Webb S, Tan YM, Paini A. Computational Toxicology. Mar 5, 2019. CiteScore=2.5

ADMET Predictor 的作用：文章列舉了用于模型開發的計算機預測資源

11. 重新審視原料藥API排放對魚類的毒性：通過整合乙酰膽堿酯酶基于配體/靶標結構評估，更深地理解機理

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發毒性預測模型的化學描述符

12. 開發，驗證和集成計算機預測模型，用于具有潛在雄激素活性化學品的識別

Development, validation and integration of in silico models to identify androgen active chemicals.

Manganelli S, Roncaglioni A, Mansouri K, Judson RS, Benfenati E, Manganaro A, Ruiz P. Chemosphere. Feb 6, 2019. IF=5.778

ADMET Predictor 的作用: 采用自建模型模塊開發人工神經網絡ANN等預測模型

13. 基于機器學習的模型，用于預測化療引起的周圍神經病變

Machine Learning Models for the Prediction of Chemotherapy-Induced Peripheral Neuropathy.

Bloomingdale P, Mager DE. Pharm Res. Feb 1, 2019. IF=3.242

ADMET Predictor 的作用: 采用自建模型模塊獲得模型開發的化學描述符

14. EDEn-環境電子設計數據庫：帶有小分子調節劑的離子通道組織表達數據庫

EDEn–Electroceutical Design Environment: Ion Channel Tissue Expression Database with Small Molecule Modulators.

Churchill CDM, Winter P, Tuszynski JA, Levin M. iScience. Jan 25, 2019

ADMET Predictor 的作用: 列舉數據庫開發時需要涉及到的理化等參數

15. 代謝組學研究的工具和資源通訊：2017-2018年更新

Tools and resources for metabolomics research community: A 2017–2018 update.

Misra BB, Mohapatra S. Electrophoresis. 6 November 2018. IF=3.081

ADMET Predictor 的作用: 列舉了預測化合物代謝的資源

16. 采用計算機對15,145種有機化學品的體內處置和化學毒性進行排序和推導

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：搭建化學品處置（暴露量）的預測模型

17. 采用有機化學品的理化性質進行人體內暴露量估算與排序的一種計算機方法

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：構建化學品的體內處置的定量結構性質關系QSPR模型

18. 將吸收和代謝納入草藥膳食補充劑的肝毒性預測中：分層的計算機預測QSAR方法

Incorporation of absorption and metabolism into liver toxicity prediction for phytochemicals: A tiered in silico QSAR approach.

Liu Y. Food Chem Toxicol. 2018 Aug; 118:409-415. IF=4.679

ADMET Predictor 的作用：搭建草藥膳食補充劑成分肝毒性的QSAR模型

19. 植物次級代謝產物的計算機預測特征

In Silico Characterization of Plant Secondary Metabolites.

Rani AS, Neelima G, Mukhopadhyay R, Jyothi KSN, Sulakshana G. BMC Genomics.Jul 24, 2018. IF=3.594

ADMET Predictor 的作用：列舉了預測各種ADMET工具和資源

20. 通過定量構效關系QSAR方法預測污染物的毒性

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：預測預測毒性的各種軟件資源

21. 溶解度方法的簡要概述：平衡溶解度測量和預測模型的最新趨勢

Brief overview of solubility methods: Recent trends in equilibrium solubility measurement and predictive models.

Konczol A, Dargo G. Drug Discov Today Technol. 2018 Jul;27:3-10.CiteScore=6.9

ADMET Predictor 的作用：列舉了預測化合物在不同介質中溶解度的軟件資源

22. 通過計算機預測方法揭示傳統植物藥的藥理物質基礎

In silico approach in reveal traditional medicine plants pharmacological material basis.

Yi F, Li L, Xu L, Meng H, Dong Y, Liu H, Xiao P. Chin Med. 2018 Jun 19;13:33.IF=2.96

ADMET Predictor 的作用：列舉了ADMET預測軟件的資源

23. 采用計算機預測農藥在哺乳動物中的代謝和毒性

Predicting mammalian metabolism and toxicity of pesticides in silico.
Clark RD.Pest Manag Sci. May 15, 2018. IF=3.75

ADMET Predictor 的作用：搭建了農藥的吸收、代謝、毒性模型

24. 測定pKa的自動化技術：低，中和高通量篩選方法

Automated techniques in pKa determination: Low, medium and high-throughput screening methods.

Dardonville C. Drug Discov Today. May 10, 2018. IF=7.321

ADMET Predictor 的作用：列舉了預測pKa的軟件資源

25. 在先導化合物優化階段中的生理藥代動力學PBPK模型I：評估GastroPlus在預測系列化合物生物利用度的準確性和適應性

Physiologically-Based Pharmacokinetic Modeling in Lead Optimization I: Evaluation and Adaptation of GastroPlus to Predict Bioavailability of Medchem Series.

Daga PR, Bolger MB, Haworth IS, Clark RD, Martin EJ. Pharmaceutics, 2018, 15 (3), pp 821–830. IF=4.421

ADMET Predictor 的作用：搭建了預測化合物清除率的QSAR模型

26. 在藥物發現階段，用于預測被CYP450代謝的計算方法和工具

Computational Methods and Tools to Predict Cytochrome P450 Metabolism for Drug Discovery.

Tyzack JD, Kirchmair J. Chem Biol Drug Des. 24 November 2018. IF=2.548

ADMET Predictor的作用: 綜述-列舉預測化合物被CYP450代謝的方法和軟件

27. 采用液質聯用技術鑒定大環內酯類抗生素的雜質以及構建QSRR模型預測雜質的保留時間

Identification of impurities in macrolides by liquid chromatography–mass spectrometric detection and prediction of retention times of impurities by constructing quantitative structure–retention relationship (QSRR).

Zhang X, Li J, Wang C, Song D, Hu CQ. J Pharm Biomed Anal. Oct 25, 2017.IF=3.209

ADMET Predictor 的作用：搭建雜質保留時間的QSRR模型

28. 采用計算機方法預測化合物在皮膚的代謝，并用于毒性評估

In silico prediction of skin metabolism and its implication in toxicity assessment.

Madden JC, Webb S, Enoch SJ, Colley HE, Murdoch C, Shipley R, Sharma P, Yang C, Cronin MTD. Computational Toxicology. Aug 1, 2017. CiteScore=2.5

ADMET Predictor 的作用：列舉了預測化合物在皮膚的代謝的軟件資源

29. 大環類化合物的結構和構象決定了它們的細胞滲透性

Structural and conformational determinants of macrocycle cell permeability.

Over B, Matsson P, Tyrchan C, Artursson P, Doak BC, Foley MA, Hilgendorf C, Johnston SE, Lee MD 4th, Lewis RJ, McCarren P, Muncipinto G, Norinder U, Perry MW, Duvall JR, Kihlberg J. Nat Chem Biol. Dec 1, 2016. IF=12.587

ADMET Predictor 的作用：通過自建模型模塊的PLS方法搭建預測大環類化合物的細胞滲透性模型，轉運體介導的外排模型

30. 基于分類決策樹，預測化合物對皮膚致敏性的危害的共識

Consensus of classification trees for skin sensitisation hazard prediction.

Asturiol D, Casati S, Worth A. Toxicol In Vitro. Oct 1, 2016. IF=2.959

ADMET Predictor 的作用：通過自建模型模塊獲得搭建理化性質預測模型，毒性預測模型

31. 從中草藥和對應的分子靶標中發現新的有效化合物的先進研究技術

Advanced research technology for discovery of new effective compounds from Chinese herbal medicine and their molecular targets.

Wong VK, Law BY, Yao X, Chen X, Xu SW, Liu L, Leung EL. Pharm Res. Sep 1, 2016.IF=3.242

ADMET Predictor的作用：列舉了ADMET性質預測的軟件資源

32. QSAR模型分析中的分子描述符及其篩選的方法：以藥物設計為范例

Descriptors and their selection methods in QSAR analysis: paradigm for drug design.
Danishuddin, Khan AU. Drug Discov Today. Jun 18, 2016. IF=7.321

ADMET Predictor的作用：列舉了預測各種構建QSAR模型分子描述符的工具和資源

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