采用ADMET Predictor预测吸收与代谢性质的应用文章汇总（2016年-2020年10月）

2020-11-19 20:03:04

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凡默谷技术部精取了2016-2020年10月, 采用ADMET Predictor预测吸收和代谢性质的应用文章83篇。

其中编号1-19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. Alflutinib（AST2818）主要由CYP3A4代谢，是一种潜在的CYP3A4诱导剂

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：预测化合物的血浆蛋白游离分数Fu,p

2. 利用药物的性质和生理的性质选择具有体内预测力的溶出介质

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：预测化合物的logP

3. 采用生理药代动力学PBPK模型考察羟考酮的药物相互作用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：预测化合物的理化性质

4. 生物等效性测试中体外溶出和计算机模拟的捷径

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：预测化合物的理化性质，代谢性质

5. 加速抗疟疾药物发现和开发的体外方法

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：预测化合物的pKa和logD

6. 2'-羟基查耳酮与甲硝唑联用作为毛滴虫病的替代治疗方法

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：预测化合物的理化性质，PK性质

7. 用结构多样且溶解度低的药物，来评估口服吸收模拟软件的预测特征

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：预测化合物的溶解度，渗透性等

8. 单羧酸转运蛋白1抑制剂AZD3965在小鼠中的药代动力学：潜在的肝肠循环和靶标介导的处置

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：预测化合物的理化，ADME性质

9. 线性的喷他脒pentamidine类似物的类药性和他们对hERG K +通道的影响-与结构特征的相关性

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：预测化合物的ADMET性质

10. 利用血浆，唾液和肾脏组织中的数据，开发针对不同人群的霉酚酸和霉酚酸生理药代动力学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：预测化合物的logP，pKa，溶解度，渗透性等

11. Acyl-CoA的脑靶向：通过羟基羧酸溶液经鼻腔进行胆固醇OAcyltransferase-1抑制剂K-604的给药

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：预测化合物的血脑屏障透过率BBB

12. 用于确定细胞特异性药物游离分数（fu,cell）的基于磷脂特性的非细胞方法

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：预测化合物的ADME性质

13. 采用固态紫外分光光度法对盐和共晶进行分类的新方法

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：预测化合物的pKa

14. 通过亲和力动力学和微药代动力学，将体外α-葡萄糖苷酶抑制效应与体内靶标位点结合关联起来

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：预测化合物的理化和代谢性质

15. 基于生理药代动力学PBPK模型的吡罗昔康速释制剂BE豁免和溶出标准的可行性：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：预测化合物的理化和代谢性质

16. 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

17. 通过小分子编辑组蛋白H3翻译后的修饰，变构调节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：预测化合物的血脑屏障透过率BBB和肝毒性

18. 使用离子化的Cys-Linker-MMAE的抗体-药物偶联物ADC作为有效的负载药物，显示了最佳的治疗安全性

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：预测化合物的渗透性

19. 针对磷酸盐抑制乙酰胆碱酯酶的新型非季铵盐和3非肟类复能剂：设计，合成和评价

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：预测化合物的渗透性

20. 基于PBPK模型评估甲硝唑片的生物等效性，并分析体外溶出度对体内吸收的影响

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：预测化合物的有效渗透性，扩散系数，药物在全血-血浆的浓度比RBP

21. 抗逆转录病毒药物夫沙那韦及降解产物的稳定性行为：通过LC-HRMS，LC-MSn，LC-NMR和NMR进行化合物的表征，并用计算机预测它们的ADMET性质

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：预测化合物及降解产物的ADMET性质

22. 药物在细胞内的浓度对代谢酶介导的药物相互作用DDI的影响

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：预测化合物吸收等性质

23. 长春碱代谢产物研究：与微管蛋白的结和Nausea-Associated 受体的激活

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：预测长春碱代谢产物的ADMET性质

24. 采用LC-MS定量分析大鼠血浆中的托扎烯类成分，并基于生理药代动力学PBPK模型预测相应的人体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：预测化合物的理化、渗透性、血浆蛋白结合率等

25. 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

26. 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

27. 通过确定细胞质中的药物浓度，提高时间依赖性药物相互作用DDI的预测性能

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：预测化合物的理化性质

28. 眼部给药的生物药剂学：建模和模拟对眼部制剂开发的影响

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：预测化合物的渗透性

29. 跨膜4L6家族成员5（TM4SF5）受精氨酸对mTORC1信号转导的影响

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：预测化合物的pKa

30. 通过对黄酮类化合物进行3D-QSAR, 对接, ADME/Tox研究，揭示了其抗癌活性时通过抑制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：预测化合物的ADMET性质

31. 新型抗癫痫药候选药物DSP-0565在不同物种上的代谢差异，DSP-0565 为[2-（2'-氟[1,1'-联苯] -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：预测化合物的全血-血浆浓度比Rbp

32. 强心苷Cerberin通过抑制PI3K / AKT / mTOR信号转导发挥抗癌活性

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：预测化合物的理化和生物药剂学性质

33. MAO-B选择性抑制剂类化合物，制剂组成及其用途

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: 预测化合物的血脑屏障透过率BBB

34. 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

35. 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

36. 采用公认安全或来自膳食中的化合物来抑制丁丙诺啡的代谢：可能会改善丁丙诺啡口服生物利用度。

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: 预测化合物在肠道中的溶解度

37. 混合底物的前体导向的生物合成建立Rubik’s Cube铁载体的组合

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: 预测化合物的理化性质

38. 通过有机磷酸酯抑制乙酰胆碱酯酶的新型非季铵盐活化剂的设计、合成和评价

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: 预测化合物的logP和血脑屏障BBB

39. 基于药效团的虚拟筛选，用于识别人组蛋白脱乙酰基酶6的潜在选择性抑制剂

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

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

ADMET Predictor 的作用: 预测化合物的理化性质

40. 代谢组学研究的工具和资源通讯：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: 列举了预测化合物代谢的资源

41. 针对胶质母细胞瘤细胞的新型1,4-二取代-1,2,3-三唑衍生物：设计，合成，结构表征和体外评价

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, Romão L. Bioorg Chem. Oct 11, 2018. IF=4.831

ADMET Predictor 的作用: 预测化合物的ADMET性质

42. 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

43. 在肺部给药领域基于模型进行药物开发：针对铜绿假单胞菌肺部感染治疗的新型候选药物的药代动力学分析

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: 预测化合物的理化性质

44. 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

45. 使用共价对接进行虚拟筛选以找到G245S突变体p53的激活剂

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：预测化合物的ADMET性质，并通过打分规则进行筛选

46. 研究孟鲁司特钠及其市售制剂在氧化和加速测试条件下的降解行为，并使用ADMET Predictor预测其降解产物的理化和ADMET性质

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：预测降解产物的ADMET性质

47. 阿利吉仑溶液剂的强降解产物的表征，并预测它们的理化和ADMET性质

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：预测降解产物的ADMET性质

48. 药物理化性质对亲脂性触发的脂溶性制剂的过饱和和沉淀的影响

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：预测化合物的pKa

49. 主动脉选择性Acyl-CoA 的设计，合成和药理作用：胆固醇O-酰基转移酶（ACAT / SOAT）抑制剂

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：预测化合物的血浆蛋白结合率(游离百分数)

50. 通过猪体内和计算机预测模型，更好地理解生物赋能制剂的机理，从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：预测化合物的理化性质

51. 药物发现阶段，采用PBPK模型预测酪氨酸激酶抑制剂在人体内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：预测化合物的理化和PK参数

52. 开发低血脑屏障渗透的单胺氧化酶MAO-B新抑制剂，用于治疗潜在的非中枢神经系统（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：预测化合物的血脑屏障渗透率BBB

53. 综述-关于华法林，苯丙酮，氟比洛芬和氯吡格雷被CYP450 2C9诱导的文献证据

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：预测化合物被不同CYP代谢的位点

54. 针对皮肤T细胞淋巴瘤的局部治疗，方酰胺是I类和IIB类组蛋白脱乙酰基酶新型抑制剂

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：预测化合物的logP

55. 针对复杂药物的富含颗粒悬浮液，鉴定释放的改良在体原位方法

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

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

ADMET Predictor 的作用：预测化合物pKa, logD

56. 临床前的生物利用度策略决定了临床药物制剂的开发：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：预测化合物的全血-血浆浓度比，pKa, logP

57. 用于GABA转运体1的正电子放射断层成像示踪剂的开发

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：预测化合物的logD

58. 采用微阵列板方法估算塞来昔布在具有生物相关性介质条件下的沉淀动力学和沉淀特征

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：预测塞来昔布的理化性质，过饱和倾向

59. 苯二氮卓类化合物显示具有治疗精神疾病的活性，对应的log D7.4，pKa和血浆蛋白结合率试验值和理论值

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：采用三种软件预测化合物的logD，pKa，血浆蛋白结合率

60. 在先导化合物优化阶段中的生理药代动力学PBPK模型II：通过全局敏感性分析确认影响生物利用度的性质，从而进行基于生物利用度的合理药物设计

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：预测化合物的理化和代谢性质

61. 有情人终成眷属：为您的组合化学库找到对应的靶标

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

Slynko I, Dreher JFK, Göller AH. Chem Inform. Jan 1, 2018

ADMET Predictor 的作用：计算化合物的pKa

62. 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

63. 通过预测药物在细胞内的暴露，桥接基于靶标和基于细胞的药物发现之间的差距

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, Lundbäck T, West A, Hann MM, Artursson P. Proc Natl Acad Sci USA. Jul 12, 2017. IF=9.421

ADMET Predictor 的作用：计算化合物的pKa

64. 鉴定局部给药的新型TACE抑制剂的兼容性

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：预测化合物的logD

65. 药物在细胞内的生物利用度：根据药物处置的预测体循环的新方法

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：预测化合物的理化性质

66. 罗氟司特降解产物的鉴定和表征，并通过计算机预测降解产物的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：预测降解产物的肝毒性，吸收、代谢等性质

67. 基于体循环的暴露和体外实验，预测多巴胺D2受体在中枢神经系统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：预测化合物的logD，全血-血浆浓度比

68. 通过体外和体内的方法，对人用参比药物在Göttingen 小型猪中的PK进行表征

Characterization of Pharmacokinetics in the Göttingen 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：预测化合物的全血-血浆浓度比

69. 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

70. 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

71. 通过高分辨率质谱测定超强阿片类药物芬太尼在人肝微粒体和人肝细胞中的代谢

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：预测化合物的代谢产物

72. 咪唑啉衍生物在α1-酸糖蛋白柱上的定量结构-保留时间关系

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：预测化合物在血浆蛋白中的游离百分数

73. 通过基于代理的动态模型方法，描述黄芩素的药代动力学特性

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：预测化合物的pKa

74. 新型苯并噻唑衍生化合物作为选择性PI3Kß抑制剂的设计，合成和生物活性评价

Design, Synthesis and Biological Evaluation of Novel Benzothiazole Derivatives as Selective PI3Kß Inhibitors.

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

ADMET Predictor的作用：预测化合物的吸收和代谢性质

75. 基于1H-噻吩并[3,4-d]咪唑-4-羧酰胺骨架的新型PARP-1抑制剂的设计，合成和生物活性评价

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：预测化合物的ADMET性质

76. 新型S1P1受体激动剂–Part 5：从氨基到烷氧基吡啶

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：预测化合物的logD，血浆蛋白结合率，药物在全血-血浆的浓度比

77. 基于体内药物处置的生物药剂学分类系统BDDCS, 类药五原则和成药性

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：预测化合物的MDCK细胞膜渗透性，人空肠中的有效渗透性Peff

78. 针对超出类药五原则化合物的制剂研发策略的计及预测方法

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：预测化合物的渗透性，脂溶性，不同pH下的溶解度，在人小肠模拟液中的溶解度

79. Febrifugine类似物作为利什曼原虫锥虫硫磷还原酶抑制剂的研究：通过分子对接进行结合能分析，ADMET和分子动力学模拟

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：预测化合物的ADMET性质

80. 新型非季铵盐活化剂显示对抑制人的乙酰胆碱酯酶具有较高的再生活性

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：预测化合物的logP，血脑屏障透过BBB

81. 阿魏酸-咔唑杂化化合物，作为多功能抗阿尔茨海默病的药物：联合了胆碱酯酶抑制，抗氧化剂和神经保护的作用

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：预测化合物的ADMET性质

82. 新型潜在的醛糖还原酶抑制剂的鉴定：采用多维度的计算筛选方法

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：预测化合物的ADMET性质，并进行筛选

83. 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=8.38

ADMET Predictor的作用：预测化合物的理化性质，血脑屏障透过BBB

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