采用ADMET Predictor預測吸收與代謝性質的應用文章匯總（2016年-2020年10月）

采用ADMET Predictor預測吸收與代謝性質的應用文章匯總（2016年-2020年10月）

2020-11-19 20:03:04

導讀

凡默谷技術部精取了2016-2020年10月, 采用ADMET Predictor預測吸收和代謝性質的應用文章83篇。

其中編號1-19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. Alflutinib（AST2818）主要由CYP3A4代謝，是一種潛在的CYP3A4誘導劑

Alflutinib (AST2818), primarily metabolized by CYP3A4, is a potent CYP3A4 inducer

Liu X, Guo Z, Chen Z, Zhang Y, Zhou J, Jiang Y, Zhao Q, Diao X, Zhong DF. Acta Pharmacol Sin. 2020 Oct. IF=5.064

ADMET Predictor 的作用：預測化合物的血漿蛋白游離分數Fu,p

2. 利用藥物的性質和生理的性質選擇具有體內預測力的溶出介質

Selection of In Vivo Predictive Dissolution Media Using Drug Substance and Physiological Properties

Mudie DM, Samiei N, Marshall DJ, Amidon GE, Bergstrom CAS. AAPS J. January 2020. IF=3.737

ADMET Predictor 的作用：預測化合物的logP

3. 采用生理藥代動力學PBPK模型考察羥考酮的藥物相互作用DDI

Physiologically based pharmacokinetic modelling of oxycodone drug-drug interactions.

Rytkonen J, Ranta VP, Kokki M, Rinne V, Heikkinen AT. Biopharm Drug Dispos. Volume41, Issue1-2, February 2020, Pages 72-88. IF=1.663

ADMET Predictor 的作用：預測化合物的理化性質

4. 生物等效性測試中體外溶出和計算機模擬的捷徑

In Vitro Dissolution and in Silico Modeling Shortcuts in Bioequivalence Testing

Al-Tabakha MM, Alomar MJ. Pharmaceutics. 2020 Jan 4;12(1):45. IF=4.421

ADMET Predictor 的作用：預測化合物的理化性質，代謝性質

5. 加速抗瘧疾藥物發現和開發的體外方法

An in vitro toolbox to accelerate anti-malarial drug discovery and development

Charman SA, Andreu A, Barker H, Blundell S, Campbell A, Campbell M, Chen G, Chiu FCK, Crighton E, Katneni K, Morizzi J, Patil R, Pham T, Ryan. Malaria Journal.volume 19, Article number: 1 (2020). IF=2.631

ADMET Predictor 的作用：預測化合物的pKa和logD

6. 2'-羥基查耳酮與甲硝唑聯用作為毛滴蟲病的替代治療方法

2′-Hydroxychalcones as an alternative treatment for trichomoniasis in association with metronidazole

Neves RN, Sena-Lopes A, Alves MSD, da Rocha Fonseca B, da Silva CC, Casaril AM, Savegnago L, de Pereira CMP, Ramos DF, Borsuk F. Parasitology Research. volume 119, pages725–736(2020). IF=1.641

ADMET Predictor 的作用：預測化合物的理化性質，PK性質

7. 用結構多樣且溶解度低的藥物，來評估口服吸收模擬軟件的預測特征

Prediction characteristics of oral absorption simulation software evaluated using structurally diverse low solubility drugs.

Matsumura N, Hayashi S, Akiyama Y, Ono A, Funaki S, Tamura N, Kimoto T, Jiko M, Haruna Y, Sarashina A, Ishida M, Nishiyama K, Fushimi M, Kojima Y, Yoneda K, Nakanishi M, Kim S, Fujita T, Sugano K. J Pharm Sci. Volume 109, Issue 3, March 2020, Pages 1403-1416. IF=3.616

ADMET Predictor 的作用：預測化合物的溶解度，滲透性等

8. 單羧酸轉運蛋白1抑制劑AZD3965在小鼠中的藥代動力學：潛在的肝腸循環和靶標介導的處置

Pharmacokinetics of the Monocarboxylate Transporter 1 Inhibitor AZD3965 in Mice: Potential Enterohepatic Circulation and Target-Mediated Disposition

Guan X, Morris ME. Pharmaceutical Research. volume 37, Article number: 5 (2020). IF=3.242

ADMET Predictor 的作用：預測化合物的理化，ADME性質

9. 線性的噴他脒pentamidine類似物的類藥性和他們對hERG K +通道的影響-與結構特征的相關性

Drug-likeness of linear pentamidine analogues and their impact on the hERG K+ channel – correlation with structural features

Zolek T, Qile M, Kazmierczak P, Bloothooft M, Van der Heyden MAG, Maciejewska D. RSC Advances. Issue 66, 2019. IF=3.119

ADMET Predictor 的作用：預測化合物的ADMET性質

10. 利用血漿，唾液和腎臟組織中的數據，開發針對不同人群的霉酚酸和霉酚酸生理藥代動力學PBPK模型

The development of a population physiologically based pharmacokinetic model for mycophenolic mofetil and mycophenolic acid in humans using data from plasma, saliva, and kidney tissue

Alsmadi MM, Alfarah MQ, Albderat J, Alsalaita G, AlMardin R, Hamadi S, Al-Ghazawi A, Abu-Duhair O, Idkaidek N. Biopharm Drug Dispos. 2019 Nov;40(9):325-340. IF=1.663

ADMET Predictor 的作用：預測化合物的logP，pKa，溶解度，滲透性等

11. Acyl-CoA的腦靶向：通過羥基羧酸溶液經鼻腔進行膽固醇OAcyltransferase-1抑制劑K-604的給藥

Brain Targeting of Acyl-CoA: Cholesterol OAcyltransferase- 1 Inhibitor K-604 via the Intranasal Route Using a Hydroxycarboxylic Acid Solution

Shibuya K, Morikawa S, Miyamoto M, Ogawa S, Tsunenari Y, Urano Y, Noguchi N.ACS Omega. 2019 Oct 15; 4(16): 16943–16955. IF=2.87

ADMET Predictor 的作用：預測化合物的血腦屏障透過率BBB

12. 用于確定細胞特異性藥物游離分數（fu,cell）的基于磷脂特性的非細胞方法

A Cell-Free Approach Based on Phospholipid Characterization for Determination of the Cell Specific Unbound Drug Fraction (fu,cell)

Treyer A, Walday S, Boriss H, Matsson P, Artursson P. Pharmaceutical Research. volume 36, 178 (2019). IF=3.242

ADMET Predictor 的作用：預測化合物的ADME性質

13. 采用固態紫外分光光度法對鹽和共晶進行分類的新方法

A New Method for Classification of Salts and Cocrystals Using Solid-State UV Spectrophotometry

Kiguchiya A, Teraoka R, Sakane T, Yonemochid E. Chem. Pharm. Bull. 67, 945–952 (2019). IF=1.416

ADMET Predictor 的作用：預測化合物的pKa

14. 通過親和力動力學和微藥代動力學，將體外α-葡萄糖苷酶抑制效應與體內靶標位點結合關聯起來

Utilizing the Combination of Binding Kinetics and Micro-Pharmacokinetics Link in Vitro α-Glucosidase Inhibition to in Vivo Target Occupancy.

Guopeng Wang, Yanhua Ji, Xueyan Li,Qian Wang, Hang Gong, Baoshun Wang, Yang Liu, Yanli Pan. Biomolecules. 2019 Sep; 9(9): 493. IF=4.082

ADMET Predictor 的作用：預測化合物的理化和代謝性質

15. 基于生理藥代動力學PBPK模型的吡羅昔康速釋制劑BE豁免和溶出標準的可行性：深度分析

Justification of Biowaiver and Dissolution Rate Specifications for Piroxicam Immediate Release Products Based on Physiologically Based Pharmacokinetic Modeling: An In-Depth Analysis.

Xiaoting Li, Yuanhang Yang, Yu Zhang and et.al. Molecular Pharmaceutics 2019; 16 (9); 3780-3790. IF=4.396

ADMET Predictor 的作用：預測化合物的理化和代謝性質

16. 通過體外劑量-效應數據，整合藥代動力學和體內暴露的信息，從而對化學品進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：預測化合物的CYP酶動力學參數Km，Vmax，清除率CL

17. 通過小分子編輯組蛋白H3翻譯后的修飾，變構調節14-3-3ζ蛋白

Allosteric regulation of protein 14-3-3ζ scaffold by small-molecule editing modulates histone H3 post-translational modifications

Yan-Jun Wan, Li-Xi Liao, Yang Liu, Heng Yang, Xiao-Min Song, Li-Chao Wang, Xiao-Wen Zhang, Yi Qian, Dan Liu, Xiao-Meng Shi, Li-Wen Han, Qing Xia, Ke-Chun Liu, Zhi-Yong Du, Yong Jiang, Ming-Bo Zhao, Ke-Wu Zeng, Peng-Fei Tu.Theranostics 2020, Vol. 10, Issue 2. IF=8.579

ADMET Predictor 的作用：預測化合物的血腦屏障透過率BBB和肝毒性

18. 使用離子化的Cys-Linker-MMAE的抗體-藥物偶聯物ADC作為有效的負載藥物，顯示了最佳的治療安全性

Antibody-Drug Conjugate Using Ionized Cys-Linker-MMAE as the Potent Payload Shows Optimal Therapeutic Safety

Yanming Wang , Lianqi Liu, Shiyong Fan, Dian Xiao, Fei Xie, Wei Li, Wu Zhong, Xinbo Zhou. Cancers. 2020, 12(3), 744. IF=6.126

ADMET Predictor 的作用：預測化合物的滲透性

19. 針對磷酸鹽抑制乙酰膽堿酯酶的新型非季銨鹽和3非肟類復能劑：設計，合成和評價

Design, synthesis and evaluation of novel nonquaternary and 3 non-oxime reactivators for acetylcholinesterase inhibited by organophosphates

Huanglei Bi, Qin Ouyang, Zhao Wei, Zhibing Zheng. Bioorganic Chemistry. 100 (2020). IF=4.831

ADMET Predictor 的作用：預測化合物的滲透性

20. 基于PBPK模型評估甲硝唑片的生物等效性，并分析體外溶出度對體內吸收的影響

Evaluating the bioequivalence of metronidazole tablets and analyzing the effect of in vitro dissolution on in vivo absorption based on PBPK modeling.

Shuqi Zhang, Mengna Fang, Qi Zhang, Xiaoting Li, Tianhong Zhang. Drug Development and Industrial Pharmacy. Aug 2019. IF=2.365

ADMET Predictor 的作用：預測化合物的有效滲透性，擴散系數，藥物在全血-血漿的濃度比RBP

21. 抗逆轉錄病毒藥物夫沙那韋及降解產物的穩定性行為：通過LC-HRMS，LC-MSn，LC-NMR和NMR進行化合物的表征，并用計算機預測它們的ADMET性質

Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties.

Singh DK, Sahu A, Wani AA, Bharatam PV, Kotimoole CN, Batkulwar KB, Deshpande AY, Giri S, Singh S. Eur J Pharm Biopharm. Jun 19, 2019. IF=4.604

ADMET Predictor 的作用：預測化合物及降解產物的ADMET性質

22. 藥物在細胞內的濃度對代謝酶介導的藥物相互作用DDI的影響

Impact of Intracellular Concentrations on Metabolic Drug-Drug Interaction Studies.

Treyer A, Ullah M, Parrott N, Molitor B, Fowler S, Artursson P. AAPS J. Jun 18, 2019. IF=3.737

ADMET Predictor 的作用：預測化合物吸收等性質

23. 長春堿代謝產物研究：與微管蛋白的結和Nausea-Associated 受體的激活

Metabolites of Vinca Alkaloid Vinblastine: Tubulin Binding and Activation of Nausea-Associated Receptors.

Chagas CM, Alisaraie L. ACS Omega. Jun 4, 2019. IF=2.87

ADMET Predictor 的作用：預測長春堿代謝產物的ADMET性質

24. 采用LC-MS定量分析大鼠血漿中的托扎烯類成分，并基于生理藥代動力學PBPK模型預測相應的人體PK

Quantitative Analysis of Tozadenant Using Liquid Chromatography-Mass Spectrometric Method in Rat Plasma and Its Human Pharmacokinetics Prediction Using Physiologically Based Pharmacokinetic Modeling.

Park MH, Shin SH, Byeon JJ, Park Y, Kim N, Choi J, Shin YG. Molecules. May 3, 2019. IF=3.267

ADMET Predictor 的作用：預測化合物的理化、滲透性、血漿蛋白結合率等

25. 通過計算機預測支持環境化學品在體內的機制：重點關注在代謝機制

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：預測環境化學品在體內的代謝

26. 研究雙酚類化合物與血漿蛋白之間的相互作用機理：通過仿生液相色譜，分子對接模擬和計算機模擬預測得到的洞見

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、血漿蛋白結合率、全血-血漿濃度比、分布容積Vd等

27. 通過確定細胞質中的藥物濃度，提高時間依賴性藥物相互作用DDI的預測性能

Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations.

Filppula AM, Parvizi R, Mateus A, Baranczewski P, Artursson P. Sci Rep. Apr 10, 2019. IF=3.998

ADMET Predictor 的作用：預測化合物的理化性質

28. 眼部給藥的生物藥劑學：建模和模擬對眼部制劑開發的影響

Ocular biopharmaceutics: impact of modeling and simulation on topical ophthalmic formulation development.

Gukasyan HJ, Hailu S, Karami TK, Graham R. Drug Discov Today. Apr 5, 2019.IF=7.321

ADMET Predictor 的作用：預測化合物的滲透性

29. 跨膜4L6家族成員5（TM4SF5）受精氨酸對mTORC1信號轉導的影響

Transmembrane 4 L Six Family Member 5 Senses Arginine for mTORC1 Signaling.

Jung JW, Macalino SJY, Cui M, Kim JE, Kim HJ, Nam SH, Kim S, Choi SS, Lee JW.Cell Metab. Apr 4, 2019. IF=22.567

ADMET Predictor 的作用：預測化合物的pKa

30. 通過對黃酮類化合物進行3D-QSAR, 對接, ADME/Tox研究，揭示了其抗癌活性時通過抑制Tankyrase起作用的

3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition.

Alam S, Khan F. Sci Rep. Apr 1, 2019. IF=3.998

ADMET Predictor 的作用：預測化合物的ADMET性質

31. 新型抗癲癇藥候選藥物DSP-0565在不同物種上的代謝差異，DSP-0565 為[2-（2'-氟[1,1'-聯苯] -2-基）乙酰胺]

Species differences in metabolism of a new antiepileptic drug candidate, DSP‐0565 [2‐(2’‐fluoro[1,1’‐biphenyl]‐2‐yl)acetamide].

Yahata M, Ishii Y, Nakagawa T, Watanabe T, Bando K. Biopharm Drug Dispos. Mar 28, 2019. IF=1.663

ADMET Predictor 的作用：預測化合物的全血-血漿濃度比Rbp

32. 強心苷Cerberin通過抑制PI3K / AKT / mTOR信號轉導發揮抗癌活性

Cardiac glycoside Cerberin exerts anticancer activity through PI3K/AKT/mTOR signal transduction inhibition.

Hossan MS, Chan ZY, Collins HM, Shipton FN, Butler MS, Rahmatullah M, Lee JB, Gershkovich P, Kagan L, Khoo TJ, Wiart C, Bradshaw TD. Cancer Lett. Mar 28, 2019. IF=7.36

ADMET Predictor 的作用：預測化合物的理化和生物藥劑學性質

33. MAO-B選擇性抑制劑類化合物，制劑組成及其用途

MAO-B selective inhibitor compounds, pharmaceutical compositions thereof and uses thereof.

Putnins EE, Grierson DS, Gealageas R, Devineau A, Dullaghan E. US Patent App. Feb 5, 2019

ADMET Predictor 的作用: 預測化合物的血腦屏障透過率BBB

34. 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-預測代謝產物

35. 人CYP2A6，CYP2B6和CYP2E1選擇性地將多氯聯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: 預測化合物的代謝性質和代謝位點

36. 采用公認安全或來自膳食中的化合物來抑制丁丙諾啡的代謝：可能會改善丁丙諾啡口服生物利用度。

Use of generally recognized as safe or dietary compounds to inhibit buprenorphine metabolism: potential to improve buprenorphine oral bioavailability.

Maharao N, Venitz J, Gerk PM. Biopharm Drug Dispos. Dec 5, 2018. IF=1.663

ADMET Predictor 的作用: 預測化合物在腸道中的溶解度

37. 混合底物的前體導向的生物合成建立Rubik’s Cube鐵載體的組合

Rubik’s Cube of Siderophore Assembly Established from MixedSubstrate Precursor-Directed Biosynthesis.

Richardson-Sanchez T, Nolan KP, Codd R.ACS Omega, 2018, 3 (12), pp 18160–18169. IF=2.87

ADMET Predictor 的作用: 預測化合物的理化性質

38. 通過有機磷酸酯抑制乙酰膽堿酯酶的新型非季銨鹽活化劑的設計、合成和評價

Design, synthesis and evaluation of new classes of nonquaternary reactivators for acetylcholinesterase inhibited by organophosphates.

Wei Z, Bi H, Liu Y, Nie H, Yao L, Wang S, Yang J, Wang Y, Liu X, Zheng Z.Bioorganic Chemistry. Volume 81, December 2018, Pages 681-688. IF=4.831

ADMET Predictor 的作用: 預測化合物的logP和血腦屏障BBB

39. 基于藥效團的虛擬篩選，用于識別人組蛋白脫乙?；?的潛在選擇性抑制劑

Pharmacophore-based virtual screening for identification of potential selective inhibitors of human histone deacetylase 6.

Uba AI, Yelek?i K. Computational Biology and Chemistry. Volume 77, December 2018, Pages 318-330. IF=1.85

ADMET Predictor 的作用: 預測化合物的理化性質

40. 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

41. 針對膠質母細胞瘤細胞的新型1,4-二取代-1,2,3-三唑衍生物：設計，合成，結構表征和體外評價

Design, synthesis, structural characterization and in vitro evaluation of new 1,4-disubstituted-1,2,3-triazole derivatives against glioblastoma cells.

da Silva VD, de Faria BM, Colombo E, Ascari L, Freitas GPA, Flores LS, Cordeiro Y, Rom?o L. Bioorg Chem. Oct 11, 2018. IF=4.831

ADMET Predictor 的作用: 預測化合物的ADMET性質

42. 測試化學品對人類和生態物種內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: 預測化合物的代謝產物

43. 在肺部給藥領域基于模型進行藥物開發：針對銅綠假單胞菌肺部感染治療的新型候選藥物的藥代動力學分析

Model-based drug development in pulmonary delivery: Pharmacokinetic analysis of novel drug candidates for treatment of Pseudomonas aeruginosa lung infection.

Sou T, Kukavica-Ibrulj I, Soukarieh F, Halliday N, Levesque RC, Williams P, Stocks M, Cámara M, Friberg LE, Bergstrom CAS. J Pharm Sci. 2018 Sep 23. pii: S0022-3549(18)30544-6. IF=3.616

ADMET Predictor 的作用: 預測化合物的理化性質

44. 采用生理藥代動力學PBPK模型評估結構和PK性質類似的化合物

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：預測化合物的ADME性質，是否為P-pg底物

45. 使用共價對接進行虛擬篩選以找到G245S突變體p53的激活劑

Virtual screening using covalent docking to find activators for G245S mutant p53.

Omar SI, Lepre M, Morbiducci U, Deriu M, Tuszynskia JA. PLoS One. 2018 Sep 7;13(9): e0200769. IF=2.74

ADMET Predictor 的作用：預測化合物的ADMET性質，并通過打分規則進行篩選

46. 研究孟魯司特鈉及其市售制劑在氧化和加速測試條件下的降解行為，并使用ADMET Predictor預測其降解產物的理化和ADMET性質

Study of degradation behaviour of montelukast sodium and its marketed formulation in oxidative and accelerated test conditions and prediction of physicochemical and ADMET properties of its degradation products using ADMET Predictor?.

Tiwari SK, Singh DK, Ladumor MK, Chakraborti AK, Singh S. J Pharm Biomed Anal.2018 Sep 5;158:106-118. IF=3.209

ADMET Predictor 的作用：預測降解產物的ADMET性質

47. 阿利吉侖溶液劑的強降解產物的表征，并預測它們的理化和ADMET性質

Characterization of solution stress degradation products of aliskiren and prediction of their physicochemical and ADMET properties.

Kushwah BS, Gupta J, Singh DK, Kurmi M, Sahu A, Singh S. Eur J Pharm Sci. 2018 May 22;121:139-154. IF=3.616

ADMET Predictor 的作用：預測降解產物的ADMET性質

48. 藥物理化性質對親脂性觸發的脂溶性制劑的過飽和和沉淀的影響

Impact of Drug Physicochemical Properties on Lipolysis-triggered Drug Supersaturation and Precipitation from Lipid-Based Formulations.

Alskar LC, Keemink J, Johannesson J, Porter CJH, Bergstrom CAS. Mol Pharm. 2018 Oct 1;15(10):4733-4744. IF=4.321

ADMET Predictor 的作用：預測化合物的pKa

49. 主動脈選擇性Acyl-CoA 的設計，合成和藥理作用：膽固醇O-?；D移酶（ACAT / SOAT）抑制劑

Design, Synthesis and Pharmacology of Aortic-Selective Acyl-CoA: Cholesterol O-Acyltransferase (ACAT/SOAT) Inhibitors.

Shibuy K, Kawamine K, Miura T, Ozaki C, Edano T, Mizuno K, Yoshinaka Y, Tsunenari Y. Bioorg Med Chem. 2018 Aug 7;26(14):4001-4013. IF=3.073

ADMET Predictor 的作用：預測化合物的血漿蛋白結合率(游離百分數)

50. 通過豬體內和計算機預測模型，更好地理解生物賦能制劑的機理，從而提高口服生物利用度

Mechanistic understanding of bioenabling formulation approaches to improve oral bioavailability using porcine in vivo and in silico models.

O’Shea JP. University College Cork. Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods. Bureau R. Computational Toxicology. 2018;1800:519-534. CiteScore=2.5

ADMET Predictor 的作用：預測化合物的理化性質

51. 藥物發現階段，采用PBPK模型預測酪氨酸激酶抑制劑在人體內PK特征的通用方法

Evaluation of Generic Methods to Predict Human Pharmacokinetics Using Physiologically Based Pharmacokinetic Model for Early Drug Discovery of Tyrosine Kinase Inhibitors.

Ren HC, Sai Y, Chen T. Eur J Drug Metab Pharmacokinet. 2018 Jul 23. IF=1.913

ADMET Predictor 的作用：預測化合物的理化和PK參數

52. 開發低血腦屏障滲透的單胺氧化酶MAO-B新抑制劑，用于治療潛在的非中樞神經系統（CNS）疾病

Development of Novel Monoamine Oxidase-B (MAO-B) Inhibitors with Reduced Blood-Brain Barrier Permeability for the Potential Management of Non-Central Nervous System (CNS) Diseases.

Gealageas R, Devineau A, So PPL, Kim CMJ, Surendradoss J, Buchwalder C, Heller M, Goebeler V, Dullaghan E, Grierson DS, Putnins EE. J Med Chem. Jul 18, 2018.IF=6.205

ADMET Predictor 的作用：預測化合物的血腦屏障滲透率BBB

53. 綜述-關于華法林，苯丙酮，氟比洛芬和氯吡格雷被CYP450 2C9誘導的文獻證據

Inquiry of Literature Evidence for Induced Fit of Cytochrome P450 2C9 for Warfarin, Phenprocoumon, Flurbiprofen and Clopidogrel: A Critical Review.

Scior T, Quiroga-Montes I, Kammerer B. SCIOL Biotechnology. Jul 4, 2018

ADMET Predictor 的作用：預測化合物被不同CYP代謝的位點

54. 針對皮膚T細胞淋巴瘤的局部治療，方酰胺是I類和IIB類組蛋白脫乙?；感滦鸵种苿?br/>

Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.

Fournier JF, Bhurruth-Alcor Y, Musicki B, Aubert J, Aurelly M, Bouix-Peter C, Bouquet K, Chantalat L, Delorme M, Drean B, Duvert G, Fleury-Bregeot N, Gauthier B, Grisendi K, Harris CS, Hennequin LF, Isabet T, Joly F, Lafitte G, Millois C, Morgentin R, Pascau J, Piwnica D, Rival Y, Soulet C, Thoreau E, Tomas L. Bioorg Med Chem Lett. 2018 Sep 15; 28(17): 2985-2992. IF=2.572

ADMET Predictor 的作用：預測化合物的logP

55. 針對復雜藥物的富含顆粒懸浮液，鑒定釋放的改良在體原位方法

A Modified In Situ Method to Determine Release from a Complex Drug Carrier in Particle-Rich Suspensions.

Alvebratt C, Cheung O, Str?mme M, Bergstrom CAS. AAPS PharmSciTech. 2018 Jun 6. IF=2.401

ADMET Predictor 的作用：預測化合物pKa, logD

56. 臨床前的生物利用度策略決定了臨床藥物制劑的開發：深度分析

Preclinical Bioavailability Strategy for Decisions on Clinical Drug Formulation Development: An In Depth Analysis.

Bergh AVD, Hemelryck SV, Bevernage J, Peer AV, Brewster M, Mackie CE, Mannaert E. Mol Pharm. May 25, 2018. IF=4.321

ADMET Predictor 的作用：預測化合物的全血-血漿濃度比，pKa, logP

57. 用于GABA轉運體1的正電子放射斷層成像示蹤劑的開發

Development of Positron Emission Tomography Radiotracers for the GABA Transporter 1.

Sowa AR, Brooks AF, Shao X, Henderson BD, Sherman P, Arteaga J, Stauff J, Lee AC, Koeppe RA, Scott PJH, Kilbourn MR. ACS Chem Neurosci. May 15, 2018.IF=4.486

ADMET Predictor 的作用：預測化合物的logD

58. 采用微陣列板方法估算塞來昔布在具有生物相關性介質條件下的沉淀動力學和沉淀特征

Microarray Plate Method for Estimation of Precipitation Kinetics of Celecoxib under Biorelevant Conditions and Precipitate Characterization.

Sodhi I, Sangamwar AT. Mol Pharm. May 10, 2018. IF=4.321

ADMET Predictor 的作用：預測塞來昔布的理化性質，過飽和傾向

59. 苯二氮卓類化合物顯示具有治療精神疾病的活性，對應的log D7.4，pKa和血漿蛋白結合率試驗值和理論值

Experimental versus theoretical log D7.4, pKa and plasma protein binding values for benzodiazepines appearing as new psychoactive substances.

Manchester KR, Maskell PD, Waters L. Drug Test Anal. Mar 26, 2018. IF=2.903

ADMET Predictor 的作用：采用三種軟件預測化合物的logD，pKa，血漿蛋白結合率

60. 在先導化合物優化階段中的生理藥代動力學PBPK模型II：通過全局敏感性分析確認影響生物利用度的性質，從而進行基于生物利用度的合理藥物設計

Physiologically-Based Pharmacokinetic Modeling in Lead Optimization II: “Rational Bioavailability Design” by Global Sensitivity Analysis to Identify Properties Affecting Bioavailability.

Daga PR, Bolger MB, Haworth IS, Clark RD, Martin EJ. Pharmaceutics, 2018, 15 (3), pp 831–839. IF=4.421

ADMET Predictor 的作用：預測化合物的理化和代謝性質

61. 有情人終成眷屬：為您的組合化學庫找到對應的靶標

Every Jack has His Jill: Finding a Target for Your Combinatorial Library.

Slynko I, Dreher JFK, G?ller AH. Chem Inform. Jan 1, 2018

ADMET Predictor 的作用：計算化合物的pKa

62. 使用Tox21 10k 化合物庫預測人體潛在健康風險的直觀方法

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：預測Tox21庫中化合物的logP，pKa, 藥物在血漿中的游離百分數fup, 固有清除率CL等

63. 通過預測藥物在細胞內的暴露，橋接基于靶標和基于細胞的藥物發現之間的差距

Prediction of Intracellular Exposure Bridges the Gap Between Target- and Cell-Based Drug Discovery.

Mateus A, Gordon LJ, Wayne GJ, Almqvist H, Axelsson H, Seashore-Ludlow B, Treyer A, Matsson P, Lundb?ck T, West A, Hann MM, Artursson P. Proc Natl Acad Sci USA. Jul 12, 2017. IF=9.421

ADMET Predictor 的作用：計算化合物的pKa

64. 鑒定局部給藥的新型TACE抑制劑的兼容性

Identification of novel TACE inhibitors compatible with topical application.

Ouvry G, Berton Y, Bhurruth-Alcor Y, Bonnary L, Bouix-Peter C, Bouquet K, Bourotte M, Chambon S, Comino C, Deprez B, Duvert G, Hacini-Rachinel F, Harris CS, Luzy A, Mathieu A, Millois C, Pascau J, Pinto A, Polge G, Reitz A, Reversé K, Rosignoli C, Taquet N, Hennequin LF. Bioorg Med Chem Lett. Apr 15, 2017.IF=2.572

ADMET Predictor 的作用：預測化合物的logD

65. 藥物在細胞內的生物利用度：根據藥物處置的預測體循環的新方法

Intracellular drug bioavailability: a new predictor of system dependent drug disposition.

Mateus A, Treyer A, Wegler C, Karlgren M, Matsson P, Artursson P. Sci Rep. Feb 22, 2017. IF=3.998

ADMET Predictor 的作用：預測化合物的理化性質

66. 羅氟司特降解產物的鑒定和表征，并通過計算機預測降解產物的ADMET

Identification, characterization and in silico ADMET prediction of Roflumilast degradation products.

Pinheiroa MS, Viana GM, de A B, Vieira A, Mendonc A, de Souza T, Rodrigues CR, Marins RCEE, Cabral LM, de Sousa VP. J Pharm Biomed Anal. Feb 12, 2017.IF=3.209

ADMET Predictor 的作用：預測降解產物的肝毒性，吸收、代謝等性質

67. 基于體循環的暴露和體外實驗，預測多巴胺D2受體在中樞神經系統CNS的占有率

Prediction of CNS occupancy of dopamine D2 receptor based on systemic exposure and in vitro experiments.

Kanamitsu K, Arakawa R, Sugiyama Y, Suhara T, Kusuhara H. Drug MetabPharmacokinet. Dec 1, 2016. IF=1.913

ADMET Predictor 的作用：預測化合物的logD，全血-血漿濃度比

68. 通過體外和體內的方法，對人用參比藥物在G?ttingen 小型豬中的PK進行表征

Characterization of Pharmacokinetics in the G?ttingen Minipig with Reference Human Drugs: An In Vitro and In Vivo Approach.

Lignet F, Sherbetijan E, Kratochwil N, Jones RN, Suenderhauf C, Otteneder MB, Singer T, Parrott N. Pharm Res. Oct 1, 2016. IF=3.242

ADMET Predictor 的作用：預測化合物的全血-血漿濃度比

69. 通過制藥領域的機器學習方法了解環境化學品在人體的血漿蛋白結合：模型預測的適用范圍和限制

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：預測化合物的pKa

70. 預測環境化學品的代謝產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：預測化學品的初級和次級代謝產物

71. 通過高分辨率質譜測定超強阿片類藥物芬太尼在人肝微粒體和人肝細胞中的代謝

Metabolism of Carfentanil, an Ultra-Potent Opioid, in Human Liver Microsomes and Human Hepatocytes by High-Resolution Mass Spectrometry.

Feasel MG, Wohlfarth A, Nilles JM, Pang S, Kristovich RL, Huestis MA. AAPS J. Aug 5, 2016. IF=3.737

ADMET Predictor的作用：預測化合物的代謝產物

72. 咪唑啉衍生物在α1-酸糖蛋白柱上的定量結構-保留時間關系

Quantitative structure-retention relationship of selected imidazoline derivatives on alpha1-acid glycoprotein column.

Filipic S, Ruzic D, Vucicevic J, Nikolic K, Agbaba D. J Pharm Biomed Anal. Aug 5, 2016. IF=3.209

ADMET Predictor的作用：預測化合物在血漿蛋白中的游離百分數

73. 通過基于代理的動態模型方法，描述黃芩素的藥代動力學特性

An Agent-Based Approach to Dynamically Represent the Pharmacokinetic Properties of Baicalein.

Zhu X, Deng J, Zuo Z, Lam TN. AAPS J. Aug 1, 2016. IF=3.737

ADMET Predictor的作用：預測化合物的pKa

74. 新型苯并噻唑衍生化合物作為選擇性PI3K?抑制劑的設計，合成和生物活性評價

Design, Synthesis and Biological Evaluation of Novel Benzothiazole Derivatives as Selective PI3K? Inhibitors.

Cao S, Cao R, Liu X, Zhong W. Molecules. Jul 2, 2016. IF=3.267

ADMET Predictor的作用：預測化合物的吸收和代謝性質

75. 基于1H-噻吩并[3,4-d]咪唑-4-羧酰胺骨架的新型PARP-1抑制劑的設計，合成和生物活性評價

Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold.

Wang L, Liu F, Jiang N, Zhou W, Zhou X, Zheng Z. Molecules. Jun 13, 2016.IF=3.267

ADMET Predictor的作用：預測化合物的ADMET性質

76. 新型S1P1受體激動劑–Part 5：從氨基到烷氧基吡啶

Novel S1P1 receptor agonists – Part 5: From amino-to alkoxy-pyridines.

Bolli MH, Lescop C, Birker M, de Kanter R, Hess P, Kohl C, Nayler O, Rey M, Sieber P, Velker J, Weller T, Steiner B. Eur J Med Chem. Jun 10, 2016. IF=5.572

ADMET Predictor的作用：預測化合物的logD，血漿蛋白結合率，藥物在全血-血漿的濃度比

77. 基于體內藥物處置的生物藥劑學分類系統BDDCS, 類藥五原則和成藥性

BDDCS, the Rule of 5 and drugability.

Benet LZ, Hosey CM, Ursu O, Oprea TI. Adv Drug Deliv Rev. Jun 1, 2016. IF=13.3

ADMET Predictor的作用：預測化合物的MDCK細胞膜滲透性，人空腸中的有效滲透性Peff

78. 針對超出類藥五原則化合物的制劑研發策略的計及預測方法

Computational prediction of formulation strategies for beyond-rule-of-5 compounds.

Bergstrom CAS, Charman WN, Porter CJH. Adv Drug Deliv Rev. Jun 1, 2016.IF=13.3

ADMET Predictor的作用：預測化合物的滲透性，脂溶性，不同pH下的溶解度，在人小腸模擬液中的溶解度

79. Febrifugine類似物作為利什曼原蟲錐蟲硫磷還原酶抑制劑的研究：通過分子對接進行結合能分析，ADMET和分子動力學模擬

Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation.

Pandey RK, Kumbhar BV, Srivastava S, Malik R, Sundar S, Kunwar A, Prajapati VK. J Biomol Struct Dyn. Apr 4, 2016. IF=3.31

ADMET Predictor的作用：預測化合物的ADMET性質

80. 新型非季銨鹽活化劑顯示對抑制人的乙酰膽堿酯酶具有較高的再生活性

Novel nonquaternary reactivators showing reactivation efficiency for soman-inhibited human acetylcholinesterase.

Wei Z, Liu Y, Wang Y, Li W, Zhou X, Zhao X, Zhao J, Huang C, Li X, Liu J, Zheng Z, Li S. Toxicol Lett. Mar 30, 2016. IF=3.569

ADMET Predictor的作用：預測化合物的logP，血腦屏障透過BBB

81. 阿魏酸-咔唑雜化化合物，作為多功能抗阿爾茨海默病的藥物：聯合了膽堿酯酶抑制，抗氧化劑和神經保護的作用

Ferulic acid-carbazole hybrid compounds: combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.

Fang L, Chen M, Liu Z, Fang X, Gou S, Chen L. Bioorg Med Chem Lett. Feb 15, 2016. IF=2.572

ADMET Predictor的作用：預測化合物的ADMET性質

82. 新型潛在的醛糖還原酶抑制劑的鑒定：采用多維度的計算篩選方法

Identification of Novel Potential Inhibitors of Aldose Reductase: A Multistage Computational Filtering Approach.

Joseph JM, Kesherwani M, Velmurugan D. Recent Advance in Diabetes Treatment. Jan 3, 2016.

ADMET Predictor的作用：預測化合物的ADMET性質，并進行篩選

83. 研究暴露量和藥代動力學對基于不良反應結果途徑的化學品進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=8.38

ADMET Predictor的作用：預測化合物的理化性質，血腦屏障透過BBB

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