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凡默谷技術(shù)部精取了2016-2020年10月ADMET Predictor在藥化、天然藥化、CADD的應(yīng)用文章58篇。

其中編號(hào)1-24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.  雙環(huán)α-亞氨基膦酸鹽可作為阿爾茨海默氏病的高親和力咪唑啉I2受體配體

Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer’s Disease.

Abas S, Rodriguez-Arevalo S, Bagan A, Grinan-Ferre C, Vasilopoulou F, Brocos-Mosquera I, Muguruza C, Perez B, Molins E, Luque FJ. J. Med. Chem. 2020, 63, 7, 3610–3633. IF=6.205

ADMET Predictor 的作用：預(yù)測化合物的理化性質(zhì)和PK參數(shù)

2.  阿片類物質(zhì)作為遺傳高度變異的有機(jī)陽離子轉(zhuǎn)運(yùn)體OCT1的底物和抑制劑

Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1.

Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, Brockm?ller J, Tzvetkov MV. J. Med. Chem. 2019, 62, 21, 9890–9905. IF=6.205

ADMET Predictor 的作用：預(yù)測化合物的理化性質(zhì)

3.   發(fā)現(xiàn)有體內(nèi)抗腫瘤活性的潛在，選擇性和可用于口服的MTHFD2抑制劑（DS18561882）

Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with In Vivo Anti-Tumor Activity

Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K. J Med Chem. 2019, 62, 22, 10204–10220. IF=6.205

ADMET Predictor 的作用：預(yù)測化合物的理化性質(zhì)

4.   臨床前研究階段藥物發(fā)現(xiàn)和開發(fā)的計(jì)算方法

Computational Approaches in Preclinical Studies on Drug Discovery and Development.

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

ADMET Predictor 的作用：預(yù)測化合物的ADMET性質(zhì)

5.   潛在新型抗瘧疾2-氨基丙基氨基喹諾酮類藥物的設(shè)計(jì)、性質(zhì)預(yù)測和測試

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

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

ADMET Predictor 的作用：搭建活性QSAR模型，預(yù)測化合物的ADMET性質(zhì)，制定ADMET風(fēng)險(xiǎn)系數(shù)

6.   新型4-氧代喹啉核糖核苷衍生物作為HIV-1逆轉(zhuǎn)錄酶抑制劑:設(shè)計(jì)，合成，體外和計(jì)算機(jī)模擬研究

Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors.

Forezi LDSM, Ribeiro MMJ, Marttorelli A, Abrantes JL, Rodrigues CR, Castro HC, Souza TML, Boechat FCS, Souza AMT. European Journal of Medicinal Chemistry.Volume 194, 15 May 2020. IF=5.572

ADMET Predictor 的作用：預(yù)測化合物的ADMET性質(zhì)

7.    新型4H-色烯-4-酮衍生物作為抗多藥耐藥結(jié)核病的藥物：設(shè)計(jì)，合成及生物學(xué)評(píng)價(jià)

Design, synthesis, and biological evaluation of novel 4H-chromen-4-one derivatives as antituberculosis agents against multidrug-resistant tuberculosis.

Zhao W, Wang B, Liu Y, Fu L, Sheng L, Zhao H, Lu Y, Zhang D. European Journal of Medicinal Chemistry. Volume 189, 1 March 2020, IF=5.572

ADMET Predictor 的作用：預(yù)測化合物的logP

8.   針對(duì)癡呆癥的行為和心理癥狀的多功能6-氟-3- [3-（吡咯烷-1-基）丙基] -1,2-苯并惡唑

Multifunctional 6-fluoro-3-[3-(pyrrolidin-1-yl)propyl]- 1,2-benzoxazoles targeting behavioral and psychological symptoms of dementia (BPSD)

Bucki A, Marcinkowska M, Sniecikowska J, Zagorska A, Jamrozik M, Paw?owski M, G?uchLutwin M, Siwek A, Jakubczy M, Pytka K, Jastrzebska-Wiesek M, Partyka A, Mierzejewski P, Ko?aczkowski M. Eur J Med Chem. Volume 191, 1 April 2020.IF=5.572

ADMET Predictor 的作用：預(yù)測化合物的代謝途徑和代謝的清除率

9.   硝基-羥基苯基喹啉衍生物的合成及生物活性，驗(yàn)證該抗生素對(duì)DNA回旋酶抑制作用和對(duì)抗菌活性的影響

Synthesis and biological activities of nitro-hydroxyphenylquinolines; validation of antibiotics effect over DNA gyrase inhibition and antimicrobial activity

Bilavendran JD, Manikandan A, Thangarasua P, Sivakumarac K. J Heterocycl Chem. Volume57, Issue3. March 2020. Pages 1143-1153. IF=1.484

ADMET Predictor 的作用：預(yù)測化合物的理化性質(zhì)

10.  一種新的MAP-雷沙吉蘭共軛物可減少細(xì)胞模型中α-突觸核蛋白的包涵體形成

A new MAP-Rasagiline conjugate reduces α-synuclein inclusion formation in a cell model.

Vale N, Alves C, Sharma V, Lazaro DF, Silva S, Gomes P, Outeiro TF.Pharmacological Reports. page 456–464 (2020) IF=2.754

ADMET Predictor 的作用：預(yù)測化合物的logP，logD

11.   第二個(gè)堿性pKa：在預(yù)測二胺的磷脂?；T導(dǎo)潛力中被忽略的參數(shù)

Second basic pKa: An overlooked parameter in predicting phospholipidosis-inducing potential of diamines.

Sakai H, Inoue H, Murata K, Toba T, Takemoto N, Matsumoto T, Kawabata T.Bioorganic & Medicinal Chemistry Letters. Volume 30, Issue 9, 1 May 2020, 126933. IF=2.572

ADMET Predictor 的作用：預(yù)測化合物的pKa

12.   基于UHPLCLTQ-Orbitrap和網(wǎng)絡(luò)藥理學(xué)的方法，綜合分析植物化學(xué)成分，從而探索枸杞改善阿爾茨海默癥的潛在機(jī)理

Integrated phytochemical analysis based on UHPLCLTQ–Orbitrap and network pharmacology approaches to explore the potential mechanism of Lycium ruthenicum Murr. for ameliorating Alzheimer’s disease.

Luo Z, Yu G, Chen X, Liu Y, Zhou Y, Wang G, Shi Y. Food & Function. Issue 2, 2020.IF=4.171

ADMET Predictor 的作用：化合物相似性搜索

13.   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)測化合物的ADMET性質(zhì)

14.   一系列新穎的氯化質(zhì)體醌類似物：抗癌活性的設(shè)計(jì)，合成和評(píng)估

A novel series of chlorinated plastoquinone analogs: Design, synthesis, and evaluation of anticancer activity

Bayrak N, Yildirim H, Yildiz M, Radwan MO, Otsuka M, Fujita M, Ciftci HI, Tuyun AF.Chem Biol Drug Des. 2020 Mar;95(3):343-354. IF=2.548

ADMET Predictor 的作用：預(yù)測化合物的ADMET性質(zhì)

15.   通過促炎和抗炎細(xì)胞因子和COX-2的抑制測試，評(píng)估吡唑并吡啶類似物作為抗炎藥物的合成和發(fā)現(xiàn)

Synthesis and discovery of pyrazolo-pyridine analogs as inflammation medications through pro- and antiinflammatory cytokine and COX-2 inhibition assessments.

Bilavendran JD, Manikandan A, Thangarasua P, Sivakumarac K. Bioorganic Chemistry. Volume 94, January 2020. IF=4.831

ADMET Predictor 的作用：預(yù)測化合物的logP和logD

16.   抗惡性瘧原蟲的活性化合物：二維QSAR，ADMET預(yù)測和多受體分子對(duì)接的策略

2D QSAR, ADMET prediction and multiple receptor molecular docking strategy in bioactive compounds of Gracilaria corticata against Plasmodium falciparum.

Biswal A, Aishwariya RA, Sharma A, Pazhamalai V. Informatics in Medicine Unlocked. Volume 17, 2019. CiteScore=3

ADMET Predictor 的作用：預(yù)測化合物的ADMET性質(zhì)

17.   質(zhì)體醌類似物作為抗慢性粒細(xì)胞白血病細(xì)胞的抗癌劑：藥物發(fā)現(xiàn)和構(gòu)效關(guān)系

Discovery and structure–activity relationship of plastoquinone analogs as anticancer agents against chronic myelogenous leukemia cells.

Ciftci HI, Bayrak N, Y?ld?r?m H, Y?ld?z M, Radwan MO, Otsuka M, Fujita M, Tuyun AF.Arch Pharm. October 2019. IF=2.59

ADMET Predictor 的作用：預(yù)測化合物的ADMET風(fēng)險(xiǎn)系數(shù)Risk

18.   4-溴硫代秋水仙堿新型酰胺類抗癌藥的合成，生物學(xué)評(píng)價(jià)和分子對(duì)接研究

Synthesis, biological evaluation and molecular docking studies of new amides of 4-bromothiocolchicine as anticancer agents.

Klejborowska G, Urbaniak A, Preto J, Maj E, Moshari M, Wietrzyk J, Tuszynski JA, Chambers TC. Bioorganic & Medicinal Chemistry. Volume 27, Issue 23, 1 December 2019. IF=3.073

ADMET Predictor 的作用：預(yù)測化合物的logP

19.   抗逆轉(zhuǎn)錄病毒藥物及其組合物11的穩(wěn)定性行為：齊多夫定和依非韋倫相互作用產(chǎn)物的表征，及其抗HIV-1活性，理化性質(zhì)，ADMET性質(zhì)的評(píng)估

Stability behaviour of antiretroviral drugs and their combinations. 11: Characterization of interaction products of zidovudine and efavirenz, and evaluation of their anti HIV-1 activity, and physiochemical and ADMET properties.

Kurmi M, Sahu A, Balhara A, Singh IP, Kulkarni S, Singh NK, Garg P, Singh S.Journal of Pharmaceutical and Biomedical Analysis. Volume 178, 30 January 2020. IF=3.209

ADMET Predictor 的作用：預(yù)測化合物的理化、代謝、毒性

20.  具有潛在α-葡萄糖苷酶抑制活性的1,3,4-惡二唑衍生物的五步合成新路線及其計(jì)算機(jī)模擬研究

A novel five-step synthetic route to 1,3,4-oxadiazole derivatives with potent α-glucosidase inhibitory potential and their in silico studies.

Shahnawaz MI, Saleem M, Riaz N, Rehman AU, Ahmed I, Rahman J, Ashraf M, Sharif MS, Khan SU, Htar TT. Arch Pharm. Volume352, Issue12. December 2019.IF=2.59

ADMET Predictor 的作用：預(yù)測化合物的理化性質(zhì)

21.   質(zhì)體醌類似物作為一類新型抗癌藥：設(shè)計(jì)，合成和生物學(xué)活性

Design, synthesis, and biological activity of Plastoquinone analogs as a new class of anticancer agents.

Bayrak N, Y?ld?r?m H, Y?ld?z M, Radwan MO, Otsuka M, Fujita M, Tuyun AF, Ciftci HI.Bioorg Chem. Volume 92, November 2019. IF=4.831

ADMET Predictor 的作用：預(yù)測化合物的ADMET風(fēng)險(xiǎn)

22.  海藻糖合成的抑制劑：一種分子計(jì)算機(jī)模擬的藥物設(shè)計(jì)

Trehalose synthesis inhibitor: A molecular in silico drug design.

Goncalves LM, Trevisol ETV, Azevedo B, Vieira A, Mesquita JFD. J Cell Biochem.September 2019. IF=4.237

ADMET Predictor 的作用：預(yù)測化合物的毒性和ADME性質(zhì)

23.  通過藥學(xué)信息學(xué)識(shí)別具有潛在抗埃博拉病毒蛋白VP24生物活性的化合物

Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24.

Kwofie SK, Broni E, Teye J, Quansah E, Issah I, Wilson MD, Miller III WA, Tiburu EK, Bonney JHK. Comput Biol Med. 2019 Oct. IF=3.434

ADMET Predictor 的作用：通過ADMET風(fēng)險(xiǎn)系數(shù)篩選化合物

24.  通過計(jì)算機(jī)篩選和分子動(dòng)力學(xué)模擬研究，識(shí)別出針對(duì)結(jié)核分枝桿菌DnaG 引物酶的潛在新型抑制劑

in silico screening and molecular dynamics simulations study to identify novel potent inhibitors against Mycobacterium tuberculosis DnaG primase.

Hakeem S, Singh I, Sharma P, Verma V, Chandra R. Acta Tropica. Volume 199, November 2019. IF=2.555

ADMET Predictor 的作用：預(yù)測化合物的logP, logD

25.   針對(duì)TREK-1/2雙重激動(dòng)劑BL-1249的多維度優(yōu)化

Towards a 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. Jul 1, 2019.IF=3.073

ADMET Predictor 的作用：預(yù)測化合物的logD

26.    五子衍宗丸治療非阻塞性少精子癥的藥理機(jī)理與靶標(biāo)數(shù)據(jù)挖掘的研究

Analysis of pharmacological mechanisms and targets mining of Wuzi-Yanzong-Wan for treating 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=4.545

ADMET Predictor 的作用：通過Medchem Studio模塊查找化合物的相似性

27.    TCM-ADMEpred：一種基于中藥單體成分藥代動(dòng)力學(xué)，結(jié)構(gòu)相似性和數(shù)學(xué)建模預(yù)測中藥多個(gè)藥代動(dòng)力學(xué)的新策略

TCM-ADMEpred: A novel strategy for poly-pharmacokinetics prediction of traditional Chinese medicine 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. May 1, 2019.IF=3.69

ADMET Predictor 的作用：通過Medchem studio模塊查找化合物的相似性

28.   針對(duì)mTOR靶蛋白的抗EV71新化合物的設(shè)計(jì)、合成和藥理學(xué)評(píng)價(jià)

Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent. 

Hao T, Li Y, Fan S, Li W, Wang S, Li S, Cao R, Zhong W. Eur J Med Chem. Apr 24, 2019. IF=5.572

ADMET Predictor 的作用：預(yù)測化合物的溶解度、滲透性等吸收性質(zhì)

29.   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)測化合物的ADMET性質(zhì)

30.   作為神經(jīng)肽Y1受體的PET顯像劑的11C標(biāo)記的BMS-193885及其去甲基類似物的放射性合成和體內(nèi)評(píng)估

Radiosynthesis and in vivo evaluation of 11C-labeled BMS-193885 and its desmethyl analog as PET 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, Kurihara Y, Ogawa M, Nengaki N. EJNMMI Radiopharm Chem. Feb 18, 2019.

ADMET Predictor 的作用：預(yù)測化合物的logD

31.   新抗結(jié)核克林沙星-唑偶聯(lián)藥物的設(shè)計(jì)，合成，生物活性評(píng)價(jià)，構(gòu)效關(guān)系和毒性評(píng)價(jià)

Design, synthesis, biological evaluation, structure-activity relationship, and toxicity of clinafloxacin-azole conjugates as novel antitubercular agents. 

Liu J, Ren Z, Fan L, Wei J, Tang X, Xu X, Yang D. Bioorg Med Chem. Jan 1, 2019.IF=3.073

ADMET Predictor 的作用: 預(yù)測化合物的毒性

32.   巴西無刺蜂膠和地蜂膠：有望成為具有生物活性的化合物

Brazilian stingless bee propolis and geopropolis: promising sources of biologically active compounds. 

Lavinas FC, Macedo EHBC, Sá GBL, Amaral ACF, Silva JRA, Azevedo MMB, Carneiro CS, Rodrigues IA. Rev Bras Farmacogn. Dec 19, 2018. IF=1.407

ADMET Predictor 的作用: 預(yù)測化合物的毒性

33.   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)測化合物的logP和血腦屏障BBB

34.  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)測化合物的理化性質(zhì)

35.  在藥物發(fā)現(xiàn)階段，用于預(yù)測被CYP450代謝的計(jì)算方法和工具

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

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

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

36.   新型三重修飾秋水仙堿衍生物作為強(qiáng)效微管蛋白靶向抗癌劑的合成及生物活性評(píng)價(jià)

Synthesis and Biological Evaluation of Novel Triple-Modified Colchicine Derivatives as Potent Tubulin-Targeting Anticancer Agents. 

Majcher U, Klejborowsk G, Kaik M, Maj E, Wietrzyk J, Moshari M, Preto J, Tuszynski JA, Huczynski A. Cell. 2018, 7(11), 216. IF=38.637

ADMET Predictor 的作用: 預(yù)測化合物的logP和滲透性

37.  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)測化合物的ADMET性質(zhì)

38.  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)測化合物的ADMET性質(zhì)，并通過打分規(guī)則進(jìn)行篩選

39.   通過基于結(jié)構(gòu)的虛擬篩選，ADMET, 量子力學(xué)和通過脫靶分析的臨床驗(yàn)證，鑒定用于抗癲癇候選藥的化學(xué)結(jié)構(gòu)上多樣化GABAA激動(dòng)劑

Identification of chemically diverse GABAA agonists as potential anti-epileptic agents using structure-guided virtual screening, ADMET, quantum mechanics and clinical validation through off-target analysis. 

Mehta P, Srivastava S, Sharma M, Singh I, Malik R. Int J Biol Macromol. 2018 Nov; 119:1113-1128. IF=5.162

ADMET Predictor 的作用：預(yù)測化合物的毒性

40.  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)測化合物的血漿蛋白結(jié)合率(游離百分?jǐn)?shù))

41.   將吸收和代謝納入草藥膳食補(bǔ)充劑的肝毒性預(yù)測中：分層的計(jì)算機(jī)預(yù)測QSAR方法

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

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

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

42.  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)測化合物的血腦屏障滲透率BBB

43.   新型L-苯基甘氨酸衍生物作為潛在的PPARγ先導(dǎo)化合物的設(shè)計(jì)，合成和評(píng)價(jià)

Design, Synthesis, and Evaluation of Novel L-phenylglycine Derivatives as Potential PPARγ Lead Compounds. 

Liu J, Su X, Li H, Fan L, Li Y, Tang X, Yan J, Chen X, Chen F, Liu J, Yang D. Bioorg Med Chem. 2018 Aug 7;26(14):4153-4167. IF=3.073

ADMET Predictor 的作用：預(yù)測化合物的毒性

44.   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?；感滦鸵种苿?/strong>

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)測化合物的logP

45.   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

46.   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)測化合物的logD

47.   大環(huán)類化合物的結(jié)構(gòu)和構(gòu)象決定了它們的細(xì)胞滲透性

Structural and conformational determinants of macrocycle cell permeability. 

Over B, Matsson P, Tyrchan C, Artursson P, Doak BC, Foley MA, Hilgendorf C, Johnston SE, Lee MD 4th, Lewis RJ, McCarren P, Muncipinto G, Norinder U, Perry MW, Duvall JR, Kihlberg J. Nat Chem Biol. Dec 1, 2016. IF=12.578

ADMET Predictor 的作用：通過自建模型模塊的PLS方法搭建預(yù)測大環(huán)類化合物的細(xì)胞滲透性模型，轉(zhuǎn)運(yùn)體介導(dǎo)的外排模型

48.   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)測化合物的吸收和代謝性質(zhì)

49.   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)測化合物的ADMET性質(zhì)

50.   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)測化合物的logD，血漿蛋白結(jié)合率，藥物在全血-血漿的濃度比

51.   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

52.   通過基于結(jié)構(gòu)的虛擬篩選和分子動(dòng)力學(xué)模擬，探索非來福定Febrifugine類似物對(duì)瘧原蟲的雙重抑制作用

Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-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(yù)測化合物的毒性

53.   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)測化合物的ADMET性質(zhì)

54.  用于聯(lián)合治療癌癥的核苷酸切除修復(fù)（NER）抑制劑的新設(shè)計(jì)

New design of nucleotide excision repair (NER) inihibitors for combination cancer therapy.

Gentile F, Tuszynskia JA, Barakat KH. J Mol Graph Model. Apr 1, 2016. IF=2.079

ADMET Predictor的作用：通過ADMET性質(zhì)篩選化合物

55.  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)測化合物的logP，血腦屏障透過BBB

56.  3- [5-（吡啶-2-基）-2H-四唑-2-基]芐腈類新型放射性小分子的合成與評(píng)價(jià)，用于代謝型谷氨酸受體亞型5的正電子放射斷層成像

Synthesis and Evaluation of Novel Radioligands Based on 3-[5-(Pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrile for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor Subtype 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 Med Chem. Mar 25, 2016. IF=6.205

ADMET Predictor的作用：預(yù)測化合物的logD

57.  3、5-二硝基芐基硫烷基-1、3、4-惡二唑和噻二唑作為選擇性抗結(jié)核小分子的開發(fā)，用于抗復(fù)制型和非復(fù)制型的結(jié)核分枝桿菌

Development of 3 , 5-Dinitrobenzylsulfanyl-1, 3, 4-Oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis. 

Karabanovich G, Zemanová J, Smutny T, Székely R, ?arkan M, Centárová I, Vocat A, Pávková I, Conka P, Nemecek J, Stolaríková J, Vejsová M, Vavrova K, Klime?ová V, Hrabalek A, Pavek P, Cole ST, Miku?ová K, Roh J. J Med Chem. Mar 24, 2016.IF=6.205

ADMET Predictor的作用：預(yù)測化合物的毒性

58.   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)測化合物的ADMET性質(zhì)

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