ADMET Predictor在藥物化學、天然產物、CADD的文章列表匯總
（更新至2019年9月）
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1. 針對TREK-1/2雙重激動劑BL-1249的多維度優化
Towardsa TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound:Multi-dimensional optimization of BL-1249.Iwaki Y, Yashiro K, Kokubo M, Mori T, Wieting JM, McGowan KM, Bridges TM,Engers DW, Denton JS, Kurata H, Lindsley CW. Bioorg Med Chem. Jul1, 2019. IF=2.802
ADMET Predictor 的作用：預測化合物的logD
2. 五子衍宗丸治療非阻塞性少精子症的藥理機理與靶標數據挖掘的研究
Analysisof pharmacological mechanisms and targets mining of Wuzi-Yanzong-Wan fortreating non-obstructive oligoasthenospermia.Zou D, Meng X, Wang B,Dai Y, Yang R, Suo Y, Wu Y, Yang W, Lin R. Biomed Pharmacother. May 3, 2019. IF=3.743
ADMET Predictor 的作用：通過Medchem Studio模塊查找化合物的相似性
3.TCM-ADMEpred：一種基於中藥單體成分藥代動力學，結構相似性和數學建模預測中藥多個藥代動力學的新策略
TCM-ADMEpred:A novel strategy for poly-pharmacokinetics prediction of traditional Chinesemedicine based on single constituent pharmacokinetics, structural similarity,and mathematical modeling.Wang P, Li K, Tao Y, Li D, Zhang Y, Xu H, Yang H. J Ethnopharmacol. May1, 2019. IF=3.414
ADMET Predictor 的作用：通過Medchem studio模塊查找化合物的相似性
4. 針對mTOR靶蛋白的抗EV71新化合物的設計、合成和藥理學評價Design,synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71agent.Hao T, Li Y, Fan S, Li W, Wang S, Li S, Cao R, Zhong W. Eur J Med Chem. Apr 24, 2019. IF=4.833
ADMET Predictor 的作用：預測化合物的溶解度、滲透性等吸收性質
5. 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 throughTankyrase inhibition. Alam S, Khan F. Sci Rep. Apr 1, 2019. IF=4.011
ADMET Predictor 的作用：預測化合物的ADMET性質
6. 作為神經肽Y1受體的PET顯像劑的11C標記的BMS-193885及其去甲基類似物的放射性合成和體內評估
Radiosynthesisand in vivo evaluation of 11C-labeled BMS-193885 and its desmethyl analog asPET tracers for neuropeptide Y1 receptors. Kawamura K, Mori W, Fujinaga M,Yamasaki T, Zhang Y, Wakizaka H, Hatori A, Xie L, Kumata K, Ohkubo T, KuriharaY, Ogawa M, Nengaki N. EJNMMIRadiopharm Chem.Feb 18, 2019.
ADMET Predictor 的作用：預測化合物的logD
7. 新抗結核克林沙星-唑偶聯藥物的設計，合成，生物活性評價，構效關係和毒性評價
Design,synthesis, biological evaluation, structure-activity relationship, and toxicityof clinafloxacin-azole conjugates as novel antitubercular agents. Liu J, Ren Z, Fan L, Wei J, Tang X, Xu X, Yang D. BioorgMed Chem. Jan 1, 2019.IF=2.802
ADMET Predictor 的作用: 預測化合物的毒性
8. 巴西無刺蜂膠和地蜂膠：有望成為具有生物活性的化合物
Brazilianstingless bee propolis and geopropolis: promising sources of biologicallyactive compounds.Lavinas FC, Macedo EHBC, Sá GBL, Amaral ACF, Silva JRA,Azevedo MMB, Carneiro CS, Rodrigues IA. Rev Bras Farmacogn. Dec 19, 2018. IF=1.754
ADMET Predictor 的作用: 預測化合物的毒性
9. 通過有機磷酸酯抑制乙醯膽鹼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 foracetylcholinesterase inhibited by organophosphates.Wei Z, Bi H, Liu Y, Nie H, Yao L, Wang S, Yang J, Wang Y, Liu X, Zheng Z. BioorganicChemistry. Volume 81, December 2018, Pages 681-688. IF=3.926
ADMET Predictor 的作用: 預測化合物的logP和血腦屏障BBB
10. 基於藥效團的虛擬篩選，用於識別人組蛋白脫乙醯基酶6的潛在選擇性抑制劑
Pharmacophore-basedvirtual screening for identification of potential selective inhibitors of humanhistone deacetylase 6. Uba AI, Yelekçi K. ComputationalBiology and Chemistry. Volume 77, December 2018, Pages 318-330. IF=1.581
ADMET Predictor 的作用: 預測化合物的理化性質
11. 在藥物發現階段，用於預測被CYP450代謝的計算方法和工具
ComputationalMethods and Tools to Predict Cytochrome P450 Metabolism for Drug Discovery.Tyzack JD, Kirchmair J. Chem Biol Drug Des. 24 November 2018. IF=2.256
ADMET Predictor 的作用: 綜述-列舉預測化合物被CYP450代謝的方法和軟體
12. 新型三重修飾秋水仙鹼衍生物作為強效微管蛋白靶向抗癌劑的合成及生物活性評價
Synthesis and BiologicalEvaluation of Novel Triple-Modified Colchicine Derivatives as PotentTubulin-Targeting Anticancer Agents. MajcherU, Klejborowsk G, Kaik M, Maj E, Wietrzyk J, Moshari M, Preto J, Tuszynski JA,Huczynski A. Cell. 2018, 7(11), 216. IF=36.216
ADMET Predictor 的作用: 預測化合物的logP和滲透性
13. 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，結構表徵和體外評價
Design,synthesis, structural characterization and in vitro evaluation of new 1,4-disubstituted-1,2,3-triazolederivatives 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=3.926
ADMET Predictor 的作用: 預測化合物的ADMET性質
14. 使用共價對接進行虛擬篩選以找到G245S突變體p53的激活劑
Virtualscreening 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=2.776
ADMET Predictor 的作用：預測化合物的ADMET性質，並通過打分規則進行篩選
15. 通過基於結構的虛擬篩選，ADMET, 量子力學和通過脫靶分析的臨床驗證，鑑定用於抗癲癇候選藥的化學結構上多樣化GABAA激動劑
Identificationof chemically diverse GABAA agonists as potential anti-epileptic agents usingstructure-guided virtual screening, ADMET, quantum mechanics and clinicalvalidation through off-target analysis.Mehta P, Srivastava S, Sharma M,Singh I, Malik R. Int JBiol Macromol. 2018Nov; 119:1113-1128. IF=4.784
ADMET Predictor 的作用：預測化合物的毒性
16. 主動脈選擇性Acyl-CoA 的設計，合成和藥理作用：膽固醇O-醯基轉移酶（ACAT / SOAT）抑制劑
Design,Synthesis and Pharmacology of Aortic-Selective Acyl-CoA: CholesterolO-Acyltransferase (ACAT/SOAT) Inhibitors. Shibuy K, Kawamine K, Miura T, OzakiC, Edano T, Mizuno K, Yoshinaka Y, Tsunenari Y. Bioorg Med Chem. 2018 Aug 7;26(14):4001-4013. IF=2.802
ADMET Predictor 的作用：預測化合物的血漿蛋白結合率(游離百分數)
17.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
Incorporationof 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=3.775
ADMET Predictor 的作用：搭建草藥膳食補充劑成分肝毒性的QSAR模型
18. 開發低血腦屏障滲透的單胺氧化酶MAO-B新抑制劑，用於治療潛在的非中樞神經系統（CNS）疾病
Development ofNovel Monoamine Oxidase-B (MAO-B) Inhibitors with Reduced Blood-Brain BarrierPermeability for the Potential Management of Non-Central Nervous System (CNS)Diseases.Gealageas R, Devineau A, So PPL, Kim CMJ, Surendradoss J, Buchwalder C, HellerM, Goebeler V, Dullaghan E, Grierson DS, Putnins EE. J Med Chem. Jul 18, 2018. IF=6.054
ADMET Predictor 的作用：預測化合物的血腦屏障滲透率BBB
19. 新型L-苯基甘氨酸衍生物作為潛在的PPARγ先導化合物的設計，合成和評價Design,Synthesis, and Evaluation of Novel L-phenylglycine Derivatives as PotentialPPARγ Lead Compounds.Liu J, Su X, Li H, Fan L, Li Y, Tang X, Yan J, Chen X,Chen F, Liu J, Yang D. BioorgMed Chem. 2018 Aug7;26(14):4153-4167. IF=2.802
ADMET Predictor 的作用：預測化合物的毒性
20. 針對皮膚T細胞淋巴瘤的局部治療，方醯胺是I類和IIB類組蛋白脫乙醯基酶新型抑制劑
Squaramidesas novel class I and IIB histone deacetylase inhibitors for topical treatmentof cutaneous t-cell lymphoma.Fournier JF, Bhurruth-Alcor Y,Musicki B, Aubert J, Aurelly M, Bouix-Peter C, Bouquet K, Chantalat L, DelormeM, 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=2.448
ADMET Predictor 的作用：預測化合物的logP
21. 有情人終成眷屬：為您的組合化學庫找到對應的靶標
EveryJack 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：計算化合物的pKa
22. 鑑定局部給藥的新型TACE抑制劑的兼容性
Identificationof 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, TaquetN, Hennequin LF. Bioorg Med Chem Lett. Apr 15, 2017. IF=2.448
ADMET Predictor 的作用：預測化合物的logD
23. 大環類化合物的結構和構象決定了它們的細胞滲透性
Structuraland conformational determinants of macrocycle cell permeability.Over B, Matsson P,Tyrchan C, Artursson P, Doak BC, Foley MA, Hilgendorf C, Johnston SE, Lee MD4th, Lewis RJ, McCarren P, Muncipinto G, Norinder U, Perry MW, Duvall JR,Kihlberg J. Nat Chem Biol. Dec 1, 2016. IF=12.154
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
24. 新型苯並噻唑衍生化合物作為選擇性PI3Kß抑制劑的設計，合成和生物活性評價
Design,Synthesis and Biological Evaluation of Novel Benzothiazole Derivatives asSelective PI3Kß Inhibitors. Cao S, Cao R, Liu X, Zhong W. Molecules. Jul 2, 2016. IF=3.06
ADMET Predictor的作用：預測化合物的吸收和代謝性質
25. 基於1H-噻吩並[3,4-d]咪唑-4-羧醯胺骨架的新型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=3.06
ADMET Predictor的作用：預測化合物的ADMET性質
26. 新型S1P1受體激動劑–Part 5：從氨基到烷氧基吡啶
NovelS1P1 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 JMed Chem. Jun 10, 2016. IF=4.833
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
27. 針對超出類藥五原則化合物的製劑研發策略的計及預測方法
Computationalprediction of formulation strategies for beyond-rule-of-5 compounds. Bergstrom CAS, Charman WN, Porter CJH. AdvDrug Deliv Rev. Jun 1, 2016. IF=15.519
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
28.通過基於結構的虛擬篩選和分子動力學模擬，探索非來福定Febrifugine類似物對瘧原蟲的雙重抑制作用
Exploringdual inhibitory role of febrifugine analogues against Plasmodium utilizingstructure-based virtual screening and molecular dynamic simulation.Pandey RK, Narula A, Naskar M, Srivastava S, Verma PRP,Malik R, Shah P, Prajapati VK. J Biomol Struct Dyn. Apr 18, 2016. IF=3.31
ADMET Predictor的作用：預測化合物的毒性
29. 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
Febrifugineanalogues as Leishmania donovani trypanothione reductase inhibitors: bindingenergy analysis assisted by molecular docking, ADMET and molecular dynamicssimulation. Pandey RK, Kumbhar BV,Srivastava S, Malik R, Sundar S, Kunwar A, Prajapati VK. JBiomol Struct Dyn. Apr 4, 2016. IF=3.31
ADMET Predictor的作用：預測化合物的ADMET性質
30.用於聯合治療癌症的核苷酸切除修復（NER）抑制劑的新設計
Newdesign of nucleotide excision repair (NER) inihibitors for combination cancertherapy.Gentile F, Tuszynskia JA, BarakatKH. JMol Graph Model. Apr 1, 2016. IF=1.863
ADMET Predictor的作用：通過ADMET性質篩選化合物
31. 新型非季銨鹽活化劑顯示對抑制人的乙醯膽鹼酯酶具有較高的再生活性Novelnonquaternary reactivators showing reactivation efficiency for soman-inhibitedhuman 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. ToxicolLett. Mar 30, 2016. IF=3.499
ADMET Predictor的作用：預測化合物的logP，血腦屏障透過BBB
32. 3- [5-（吡啶-2-基）-2H-四唑-2-基]苄腈類新型放射性小分子的合成與評價，用於代謝型穀氨酸受體亞型5的正電子放射斷層成像
Synthesisand Evaluation of Novel Radioligands Based on 3-[5-(Pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrilefor Positron Emission Tomography Imaging of Metabotropic Glutamate ReceptorSubtype 5.Shimoda Y, Yamasaki T, Fujinaga M, Ogawa M, Kurihara Y, Nengaki N,Kumata K, Yui J, Hatori A, Xie L, Zhang Y, Kawamura K, Zhang M-R. J MedChem. Mar 25, 2016.IF=6.054
ADMET Predictor的作用：預測化合物的logD
33. 3、5-二硝基苄基硫烷基-1、3、4-惡二唑和噻二唑作為選擇性抗結核小分子的開發，用於抗複製型和非複製型的結核分枝桿菌
Developmentof 3 , 5-Dinitrobenzylsulfanyl-1, 3, 4-Oxadiazoles and Thiadiazoles asSelective Antitubercular Agents Active Against Replicating and NonreplicatingMycobacterium tuberculosis. Karabanovich G,Zemanová J, Smutný T, Székely R, Šarkan M, Centárová I, Vocat A, Pávková I,Conka P, Nemecek J, Stolaríková J, Vejsová M, Vavrova K, Klimešová V, HrabalekA, Pavek P, Cole ST, Mikušová K, Roh J. J Med Chem. Mar 24, 2016.IF=6.054
ADMET Predictor的作用：預測化合物的毒性
34. 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：聯合了膽鹼酯酶抑制，抗氧化劑和神經保護的作用
Ferulicacid-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. BioorgMed Chem Lett. Feb 15, 2016. IF=2.448
ADMET Predictor的作用：預測化合物的ADMET性質
35. 新型潛在的醛糖還原酶抑制劑的鑑定：採用多維度的計算篩選方法Identificationof Novel Potential Inhibitors of Aldose Reductase: A Multistage ComputationalFiltering Approach.Joseph JM, KesherwaniM, Velmurugan D. Recent Advance in Diabetes Treatment. Jan 3, 2016.
ADMET Predictor的作用：預測化合物的ADMET性質，並進行篩選
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