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凡默谷技術(shù)部精取了2016-2020年10月, 采用ADMET Predictor預(yù)測(cè)吸收和代謝性質(zhì)的應(yīng)用文章83篇。

其中編號(hào)1-19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.   Alflutinib（AST2818）主要由CYP3A4代謝，是一種潛在的CYP3A4誘導(dǎo)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(yù)測(cè)化合物的血漿蛋白游離分?jǐn)?shù)Fu,p

2.   利用藥物的性質(zhì)和生理的性質(zhì)選擇具有體內(nèi)預(yù)測(cè)力的溶出介質(zhì)

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(yù)測(cè)化合物的logP

3.    采用生理藥代動(dòng)力學(xué)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(yù)測(cè)化合物的理化性質(zhì)

4.   生物等效性測(cè)試中體外溶出和計(jì)算機(jī)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(yù)測(cè)化合物的理化性質(zhì)，代謝性質(zhì)

5.   加速抗瘧疾藥物發(fā)現(xiàn)和開發(fā)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(yù)測(cè)化合物的pKa和logD

6.   2'-羥基查耳酮與甲硝唑聯(lián)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(yù)測(cè)化合物的理化性質(zhì)，PK性質(zhì)

7.  用結(jié)構(gòu)多樣且溶解度低的藥物，來評(píng)估口服吸收模擬軟件的預(yù)測(cè)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(yù)測(cè)化合物的溶解度，滲透性等

8.   單羧酸轉(zhuǎn)運(yùn)蛋白1抑制劑AZD3965在小鼠中的藥代動(dòng)力學(xué)：潛在的肝腸循環(huán)和靶標(biāo)介導(dǎo)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(yù)測(cè)化合物的理化，ADME性質(zhì)

9.    線性的噴他脒pentamidine類似物的類藥性和他們對(duì)hERG K +通道的影響-與結(jié)構(gòu)特征的相關(guān)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(yù)測(cè)化合物的ADMET性質(zhì)

10.    利用血漿，唾液和腎臟組織中的數(shù)據(jù)，開發(fā)針對(duì)不同人群的霉酚酸和霉酚酸生理藥代動(dòng)力學(xué)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(yù)測(cè)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(jīng)鼻腔進(jìn)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(yù)測(cè)化合物的血腦屏障透過率BBB

12.  用于確定細(xì)胞特異性藥物游離分?jǐn)?shù)（fu,cell）的基于磷脂特性的非細(xì)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(yù)測(cè)化合物的ADME性質(zhì)

13.   采用固態(tài)紫外分光光度法對(duì)鹽和共晶進(jìn)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(yù)測(cè)化合物的pKa

14.   通過親和力動(dòng)力學(xué)和微藥代動(dòng)力學(xué)，將體外α-葡萄糖苷酶抑制效應(yīng)與體內(nèi)靶標(biāo)位點(diǎn)結(jié)合關(guān)聯(lián)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(yù)測(cè)化合物的理化和代謝性質(zhì)

15.  基于生理藥代動(dòng)力學(xué)PBPK模型的吡羅昔康速釋制劑BE豁免和溶出標(biāo)準(zhǔn)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(yù)測(cè)化合物的理化和代謝性質(zhì)

16.   通過體外劑量-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

17.   通過小分子編輯組蛋白H3翻譯后的修飾，變構(gòu)調(diào)節(jié)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(yù)測(cè)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(lián)物ADC作為有效的負(fù)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(yù)測(cè)化合物的滲透性

19.   針對(duì)磷酸鹽抑制乙酰膽堿酯酶的新型非季銨鹽和3非肟類復(fù)能劑：設(shè)計(jì)，合成和評(píng)價(jià)

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(yù)測(cè)化合物的滲透性

20.     基于PBPK模型評(píng)估甲硝唑片的生物等效性，并分析體外溶出度對(duì)體內(nèi)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(yù)測(cè)化合物的有效滲透性，擴(kuò)散系數(shù)，藥物在全血-血漿的濃度比RBP

21.   抗逆轉(zhuǎn)錄病毒藥物夫沙那韋及降解產(chǎn)物的穩(wěn)定性行為：通過LC-HRMS，LC-MSn，LC-NMR和NMR進(jìn)行化合物的表征，并用計(jì)算機(jī)預(yù)測(cè)它們的ADMET性質(zhì)

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(yù)測(cè)化合物及降解產(chǎn)物的ADMET性質(zhì)

22.   藥物在細(xì)胞內(nèi)的濃度對(duì)代謝酶介導(dǎo)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(yù)測(cè)化合物吸收等性質(zhì)

23.   長(zhǎng)春堿代謝產(chǎn)物研究：與微管蛋白的結(jié)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(yù)測(cè)長(zhǎng)春堿代謝產(chǎn)物的ADMET性質(zhì)

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(dòng)力學(xué)PBPK模型預(yù)測(cè)相應(yīng)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(yù)測(cè)化合物的理化、滲透性、血漿蛋白結(jié)合率等

25.   通過計(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

26.  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

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

27.  通過確定細(xì)胞質(zhì)中的藥物濃度，提高時(shí)間依賴性藥物相互作用DDI的預(yù)測(cè)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(yù)測(cè)化合物的理化性質(zhì)

28.   眼部給藥的生物藥劑學(xué)：建模和模擬對(duì)眼部制劑開發(fā)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(yù)測(cè)化合物的滲透性

29.   跨膜4L6家族成員5（TM4SF5）受精氨酸對(duì)mTORC1信號(hào)轉(zhuǎn)導(dǎo)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(yù)測(cè)化合物的pKa

30.   通過對(duì)黃酮類化合物進(jìn)行3D-QSAR, 對(duì)接, ADME/Tox研究，揭示了其抗癌活性時(shí)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(yù)測(cè)化合物的ADMET性質(zhì)

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(lián)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(yù)測(cè)化合物的全血-血漿濃度比Rbp

32.    強(qiáng)心苷Cerberin通過抑制PI3K / AKT / mTOR信號(hào)轉(zhuǎn)導(dǎo)發(fā)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(yù)測(cè)化合物的理化和生物藥劑學(xué)性質(zhì)

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(yù)測(cè)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(yù)測(cè)代謝產(chǎn)物

35.   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)

36.   采用公認(rèn)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(huì)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(yù)測(cè)化合物在腸道中的溶解度

37.   混合底物的前體導(dǎo)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(yù)測(cè)化合物的理化性質(zhì)

38.  通過有機(jī)磷酸酯抑制乙酰膽堿酯酶的新型非季銨鹽活化劑的設(shè)計(jì)、合成和評(píng)價(jià)

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(yù)測(cè)化合物的logP和血腦屏障BBB

39.  基于藥效團(tuán)的虛擬篩選，用于識(shí)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(yù)測(cè)化合物的理化性質(zhì)

40.  代謝組學(xué)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(yù)測(cè)化合物代謝的資源

41.  針對(duì)膠質(zhì)母細(xì)胞瘤細(xì)胞的新型1,4-二取代-1,2,3-三唑衍生物：設(shè)計(jì)，合成，結(jié)構(gòu)表征和體外評(píng)價(jià)

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(yù)測(cè)化合物的ADMET性質(zhì)

42.   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

43. 在肺部給藥領(lǐng)域基于模型進(jìn)行藥物開發(fā)：針對(duì)銅綠假單胞菌肺部感染治療的新型候選藥物的藥代動(dòng)力學(xué)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(yù)測(cè)化合物的理化性質(zhì)

44.  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

45.  使用共價(jià)對(duì)接進(jìn)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(yù)測(cè)化合物的ADMET性質(zhì)，并通過打分規(guī)則進(jìn)行篩選

46.  研究孟魯司特鈉及其市售制劑在氧化和加速測(cè)試條件下的降解行為，并使用ADMET Predictor預(yù)測(cè)其降解產(chǎn)物的理化和ADMET性質(zhì)

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(yù)測(cè)降解產(chǎn)物的ADMET性質(zhì)

47.  阿利吉侖溶液劑的強(qiáng)降解產(chǎn)物的表征，并預(yù)測(cè)它們的理化和ADMET性質(zhì)

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(yù)測(cè)降解產(chǎn)物的ADMET性質(zhì)

48.  藥物理化性質(zhì)對(duì)親脂性觸發(fā)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(yù)測(cè)化合物的pKa

49.  主動(dòng)脈選擇性Acyl-CoA 的設(shè)計(jì)，合成和藥理作用：膽固醇O-酰基轉(zhuǎn)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(yù)測(cè)化合物的血漿蛋白結(jié)合率(游離百分?jǐn)?shù))

50.  通過豬體內(nèi)和計(jì)算機(jī)預(yù)測(cè)模型，更好地理解生物賦能制劑的機(jī)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(yù)測(cè)化合物的理化性質(zhì)

51.  藥物發(fā)現(xiàn)階段，采用PBPK模型預(yù)測(cè)酪氨酸激酶抑制劑在人體內(nèi)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(yù)測(cè)化合物的理化和PK參數(shù)

52. 開發(fā)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(jīng)系統(tǒng)（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(yù)測(cè)化合物的血腦屏障滲透率BBB

53.  綜述-關(guān)于華法林，苯丙酮，氟比洛芬和氯吡格雷被CYP450 2C9誘導(dǎo)的文獻(xiàn)證據(jù)

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(yù)測(cè)化合物被不同CYP代謝的位點(diǎn)

54.  針對(duì)皮膚T細(xì)胞淋巴瘤的局部治療，方酰胺是I類和IIB類組蛋白脫乙酰基酶新型抑制劑

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(yù)測(cè)化合物的logP

55.  針對(duì)復(fù)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(yù)測(cè)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(fā)：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(yù)測(cè)化合物的全血-血漿濃度比，pKa, logP

57.   用于GABA轉(zhuǎn)運(yùn)體1的正電子放射斷層成像示蹤劑的開發(fā)

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(yù)測(cè)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(guān)性介質(zhì)條件下的沉淀動(dòng)力學(xué)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(yù)測(cè)塞來昔布的理化性質(zhì)，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(duì)應(yīng)的log D7.4，pKa和血漿蛋白結(jié)合率試驗(yàn)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(yù)測(cè)化合物的logD，pKa，血漿蛋白結(jié)合率

60. 在先導(dǎo)化合物優(yōu)化階段中的生理藥代動(dòng)力學(xué)PBPK模型II：通過全局敏感性分析確認(rèn)影響生物利用度的性質(zhì)，從而進(jìn)行基于生物利用度的合理藥物設(shè)計(jì)

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(yù)測(cè)化合物的理化和代謝性質(zhì)

61.  有情人終成眷屬：為您的組合化學(xué)庫找到對(duì)應(yīng)的靶標(biāo)

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(jì)算化合物的pKa

62.  使用Tox21 10k 化合物庫預(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

63.  通過預(yù)測(cè)藥物在細(xì)胞內(nèi)的暴露，橋接基于靶標(biāo)和基于細(xì)胞的藥物發(fā)現(xiàn)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(jì)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(yù)測(cè)化合物的logD

65.  藥物在細(xì)胞內(nèi)的生物利用度：根據(jù)藥物處置的預(yù)測(cè)體循環(huán)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(yù)測(cè)化合物的理化性質(zhì)

66. 羅氟司特降解產(chǎn)物的鑒定和表征，并通過計(jì)算機(jī)預(yù)測(cè)降解產(chǎn)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(yù)測(cè)降解產(chǎn)物的肝毒性，吸收、代謝等性質(zhì)

67.   基于體循環(huán)的暴露和體外實(shí)驗(yàn)，預(yù)測(cè)多巴胺D2受體在中樞神經(jīng)系統(tǒng)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(yù)測(cè)化合物的logD，全血-血漿濃度比

68.   通過體外和體內(nèi)的方法，對(duì)人用參比藥物在G?ttingen 小型豬中的PK進(jìn)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(yù)測(cè)化合物的全血-血漿濃度比

69. 通過制藥領(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

70. 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

71. 通過高分辨率質(zhì)譜測(cè)定超強(qiáng)阿片類藥物芬太尼在人肝微粒體和人肝細(xì)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(yù)測(cè)化合物的代謝產(chǎn)物

72. 咪唑啉衍生物在α1-酸糖蛋白柱上的定量結(jié)構(gòu)-保留時(shí)間關(guān)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(yù)測(cè)化合物在血漿蛋白中的游離百分?jǐn)?shù)

73. 通過基于代理的動(dòng)態(tài)模型方法，描述黃芩素的藥代動(dòng)力學(xué)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(yù)測(cè)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(shè)計(jì)，合成和生物活性評(píng)價(jià)

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(yù)測(cè)化合物的吸收和代謝性質(zhì)

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(shè)計(jì)，合成和生物活性評(píng)價(jià)

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(yù)測(cè)化合物的ADMET性質(zhì)

76. 新型S1P1受體激動(dòng)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(yù)測(cè)化合物的logD，血漿蛋白結(jié)合率，藥物在全血-血漿的濃度比

77. 基于體內(nèi)藥物處置的生物藥劑學(xué)分類系統(tǒng)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(yù)測(cè)化合物的MDCK細(xì)胞膜滲透性，人空腸中的有效滲透性Peff

78. 針對(duì)超出類藥五原則化合物的制劑研發(fā)策略的計(jì)及預(yù)測(cè)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(yù)測(cè)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(duì)接進(jìn)行結(jié)合能分析，ADMET和分子動(dòng)力學(xué)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(yù)測(cè)化合物的ADMET性質(zhì)

80.  新型非季銨鹽活化劑顯示對(duì)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(yù)測(cè)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(lián)合了膽堿酯酶抑制，抗氧化劑和神經(jīng)保護(hù)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(yù)測(cè)化合物的ADMET性質(zhì)

82.  新型潛在的醛糖還原酶抑制劑的鑒定：采用多維度的計(jì)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(yù)測(cè)化合物的ADMET性質(zhì)，并進(jìn)行篩選

83.  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=8.38

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

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