ADMET Predictor在药化、天然药化、CADD的应用文章列表汇总（2016-2020）

2020-11-20 19:50:48

导读

凡默谷技术部精取了2016-2020年10月ADMET Predictor在药化、天然药化、CADD的应用文章58篇。

其中编号1-24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. 双环α-亚氨基膦酸盐可作为阿尔茨海默氏病的高亲和力咪唑啉I2受体配体

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：预测化合物的理化性质和PK参数

2. 阿片类物质作为遗传高度变异的有机阳离子转运体OCT1的底物和抑制剂

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

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

ADMET Predictor 的作用：预测化合物的理化性质

3. 发现有体内抗肿瘤活性的潜在，选择性和可用于口服的MTHFD2抑制剂（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：预测化合物的理化性质

4. 临床前研究阶段药物发现和开发的计算方法

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：预测化合物的ADMET性质

5. 潜在新型抗疟疾2-氨基丙基氨基喹诺酮类药物的设计、性质预测和测试

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，预测化合物的ADMET性质，制定ADMET风险系数

6. 新型4-氧代喹啉核糖核苷衍生物作为HIV-1逆转录酶抑制剂:设计，合成，体外和计算机模拟研究

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：预测化合物的ADMET性质

7. 新型4H-色烯-4-酮衍生物作为抗多药耐药结核病的药物：设计，合成及生物学评价

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：预测化合物的logP

8. 针对痴呆症的行为和心理症状的多功能6-氟-3- [3-（吡咯烷-1-基）丙基] -1,2-苯并恶唑

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, Pawłowski M, GłuchLutwin M, Siwek A, Jakubczy M, Pytka K, Jastrzebska-Wiesek M, Partyka A, Mierzejewski P, Kołaczkowski M. Eur J Med Chem. Volume 191, 1 April 2020.IF=5.572

ADMET Predictor 的作用：预测化合物的代谢途径和代谢的清除率

9. 硝基-羟基苯基喹啉衍生物的合成及生物活性，验证该抗生素对DNA回旋酶抑制作用和对抗菌活性的影响

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：预测化合物的理化性质

10. 一种新的MAP-雷沙吉兰共轭物可减少细胞模型中α-突触核蛋白的包涵体形成

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：预测化合物的logP，logD

11. 第二个碱性pKa：在预测二胺的磷脂酰化诱导潜力中被忽略的参数

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：预测化合物的pKa

12. 基于UHPLCLTQ-Orbitrap和网络药理学的方法，综合分析植物化学成分，从而探索枸杞改善阿尔茨海默症的潜在机理

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. 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

14. 一系列新颖的氯化质体醌类似物：抗癌活性的设计，合成和评估

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：预测化合物的ADMET性质

15. 通过促炎和抗炎细胞因子和COX-2的抑制测试，评估吡唑并吡啶类似物作为抗炎药物的合成和发现

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：预测化合物的logP和logD

16. 抗恶性疟原虫的活性化合物：二维QSAR，ADMET预测和多受体分子对接的策略

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：预测化合物的ADMET性质

17. 质体醌类似物作为抗慢性粒细胞白血病细胞的抗癌剂：药物发现和构效关系

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

Ciftci HI, Bayrak N, Yıldırım H, Yıldız M, Radwan MO, Otsuka M, Fujita M, Tuyun AF.Arch Pharm. October 2019. IF=2.59

ADMET Predictor 的作用：预测化合物的ADMET风险系数Risk

18. 4-溴硫代秋水仙碱新型酰胺类抗癌药的合成，生物学评价和分子对接研究

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：预测化合物的logP

19. 抗逆转录病毒药物及其组合物11的稳定性行为：齐多夫定和依非韦伦相互作用产物的表征，及其抗HIV-1活性，理化性质，ADMET性质的评估

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：预测化合物的理化、代谢、毒性

20. 具有潜在α-葡萄糖苷酶抑制活性的1,3,4-恶二唑衍生物的五步合成新路线及其计算机模拟研究

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：预测化合物的理化性质

21. 质体醌类似物作为一类新型抗癌药：设计，合成和生物学活性

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

Bayrak N, Yıldırım H, Yıldız 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：预测化合物的ADMET风险

22. 海藻糖合成的抑制剂：一种分子计算机模拟的药物设计

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：预测化合物的毒性和ADME性质

23. 通过药学信息学识别具有潜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：通过ADMET风险系数筛选化合物

24. 通过计算机筛选和分子动力学模拟研究，识别出针对结核分枝杆菌DnaG 引物酶的潜在新型抑制剂

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：预测化合物的logP, logD

25. 针对TREK-1/2双重激动剂BL-1249的多维度优化

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：预测化合物的logD

26. 五子衍宗丸治疗非阻塞性少精子症的药理机理与靶标数据挖掘的研究

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：通过Medchem Studio模块查找化合物的相似性

27. TCM-ADMEpred：一种基于中药单体成分药代动力学，结构相似性和数学建模预测中药多个药代动力学的新策略

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：通过Medchem studio模块查找化合物的相似性

28. 针对mTOR靶蛋白的抗EV71新化合物的设计、合成和药理学评价

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：预测化合物的溶解度、渗透性等吸收性质

29. 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

30. 作为神经肽Y1受体的PET显像剂的11C标记的BMS-193885及其去甲基类似物的放射性合成和体内评估

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：预测化合物的logD

31. 新抗结核克林沙星-唑偶联药物的设计，合成，生物活性评价，构效关系和毒性评价

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: 预测化合物的毒性

32. 巴西无刺蜂胶和地蜂胶：有望成为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: 预测化合物的毒性

33. 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

34. 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

35. 在药物发现阶段，用于预测被CYP450代谢的计算方法和工具

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: 综述-列举预测化合物被CYP450代谢的方法和软件

36. 新型三重修饰秋水仙碱衍生物作为强效微管蛋白靶向抗癌剂的合成及生物活性评价

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: 预测化合物的logP和渗透性

37. 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

38. 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

39. 通过基于结构的虚拟筛选，ADMET, 量子力学和通过脱靶分析的临床验证，鉴定用于抗癫痫候选药的化学结构上多样化GABAA激动剂

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：预测化合物的毒性

40. 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)

41. 将吸收和代谢纳入草药膳食补充剂的肝毒性预测中：分层的计算机预测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：搭建草药膳食补充剂成分肝毒性的QSAR模型

42. 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

43. 新型L-苯基甘氨酸衍生物作为潜在的PPARγ先导化合物的设计，合成和评价

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：预测化合物的毒性

44. 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

45. 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

46. 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

47. 大环类化合物的结构和构象决定了它们的细胞渗透性

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：通过自建模型模块的PLS方法搭建预测大环类化合物的细胞渗透性模型，转运体介导的外排模型

48. 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

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

50. 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

51. 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

52. 通过基于结构的虚拟筛选和分子动力学模拟，探索非来福定Febrifugine类似物对疟原虫的双重抑制作用

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：预测化合物的毒性

53. 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

54. 用于联合治疗癌症的核苷酸切除修复（NER）抑制剂的新设计

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：通过ADMET性质筛选化合物

55. 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

56. 3- [5-（吡啶-2-基）-2H-四唑-2-基]苄腈类新型放射性小分子的合成与评价，用于代谢型谷氨酸受体亚型5的正电子放射断层成像

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：预测化合物的logD

57. 3、5-二硝基苄基硫烷基-1、3、4-恶二唑和噻二唑作为选择性抗结核小分子的开发，用于抗复制型和非复制型的结核分枝杆菌

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, Smutný T, Székely R, Šarkan M, Centárová I, Vocat A, Pávková I, Conka P, Nemecek J, Stolaríková J, Vejsová M, Vavrova K, Klimešová V, Hrabalek A, Pavek P, Cole ST, Mikušová K, Roh J. J Med Chem. Mar 24, 2016.IF=6.205

ADMET Predictor的作用：预测化合物的毒性

58. 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

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ADMET Predictor在药化、天然药化、CADD的应用文章列表汇总 （2016-2020）

ADMET Predictor在药化、天然药化、CADD的应用文章列表汇总（2016-2020）