采用ADMET Predictor软件发表的部分参考文献汇总 (2021-2023年)
采用ADMET Predictor软件发表的部分参考文献汇总 (2021-2023年)
凯发体育app技术部挑选了2021-2023全球采用ADMET Predictor软件发表的部分应用文章。希望对您的业务或专业学习有所帮助。
本公众号不提供文章的原文下载,如您想了解某篇文章的详情,请下载《采用ADMET Predictor软件发表的部分参考文献汇总列表-2021-2023月》PDF版文件,有对应文章的介绍链接。
2021-2023 PDF版文献汇总列表下载
http://www.jianguoyun.com/p/DeEVajgQ_a64BxiOqMEFIAA
(复制链接到浏览器)
01
中国用户发表的部分文章
使用基于多重质量亏损过滤的 UPLC-MS、化学计量学和计算机毒性预测对盐酸艾司洛尔注射液进行杂质的创新分析
An innovative impurity profiling of esmolol hydrochloride injection using UPLC-MS based multiple mass defect filter, chemometrics and in-silico toxicity prediction
Zhang B, Li WB, Wang Q, Liu XY, Liu YM, Huang HP, Hu B, Yin S, Wang YK. Arab J Chem. Volume 16, Issue 4, April 2023, 104573. IF=6.0
使用斑马鱼模型研究桦木醇的组织再生机制:通过抑制 ROS/MAPKs/NF-ĸB 信号轴
Tissue regeneration effect of betulin via inhibition of ROS/MAPKs/NF-ĸB axis using zebrafish model
Ouyang T, Yin H, Yang J, Liu Y, Ma S. Biomed Pharmacotherapy. Volume 153, September 2022, 113420. IF=7.5
发现2-((2-甲基苄基)硫基)-6-氧代-4-(3,4,5-三甲氧基苯基)-1,6-二氢嘧啶-5-甲腈作为新型且有效的含溴结构域和额外终端域家族蛋白(BET ) 抑制剂:用于治疗脓毒症
Discovery of 2-((2-methylbenzyl) thio)-6-oxo-4-(3,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carbonitrile as a novel and effective bromodomain and extra-terminal (BET) inhibitor for the treatment of sepsis
Chen X, Meng F, Zhang J, Zhang Z, Ye X, Zhang W, Tong Y, Ji X, Xu R, Xu XL, You QD. Eur J Med Chem. Volume 238, 5 August 2022, 114423. IF=6.7
一种新型化学抑制剂通过抑制 HPIP 癌蛋白来抑制乳腺癌细胞生长和转移
A novel chemical inhibitor suppresses breast cancer cell growth and metastasis through inhibiting HPIP oncoprotein
Li P, Cao S, Huang Y, Zhang Y, Liu J, Cai X, Zhou L, Jiang Z, Ding L, Zheng Z, Li S, Ye Q. Cell Death Disc. 7,: 198 (2021) IF=7.0
使用计算机和体外方法预测决明子中26种成分的潜在毒性
Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches
Yang J, Wang S, Zhang T, Sun Y, Han L, Banahene PO, Wang Q. Cur Res Tox. Volume 2, 2021, Pages 237-245. IF=3.7
HPLC-QE-MS 技术分析盐酸倍他司汀注射液杂质谱及质量控制
王国英,周刚,王勤,纪紫薇,宁霄,崔黎. 《凯发体育app》.第20卷第12期2023年12月. 综合影响因子 = 1.104
兰索拉唑相关杂质的遗传毒性研究
张倩,申芸,赵恂,张锐,张靖溥,袁耀佐,陈民辉,张锦琳. 《凯发体育app》. 2023年12月第58卷第23期. 综合影响因子 = 1.251
注射用头孢美唑钠的质量分析
耿悦,刘文欣,宋芸峰,庞庆林,张锦琳,侯玉荣,袁耀佐,曹玲,张玫.《凯发体育app下载》.2023年8月第48卷第8期. 综合影响因子 = 1.396
基于化合物结构预测人体ADME / PK性质的效能评价
罗燕,陈涛,王钰玺,任洪灿,高婕,吴卓璟,王晨.《凯发体育app》.2023年7月第37卷第7期. 综合影响因子 =1.060
奥美拉唑杂质毒性预测及细胞毒性研究
刘荷英,刘波,郑洋滨,陈涛,刘宁.《凯发体育app下载》.Drug Evaluation 2023,20(9). 综合影响因子 =0.228
阿齐沙坦有关物质遗传毒性评估及限度研究
冯小龙,朱慧明.《凯发体育app》.2023年5月第40卷第10期. 综合影响因子 =1.365
盐酸罗格列酮中杂质的ADMET 毒性预测分析
郑媛媛,杨烨,聂鹏. 《凯发体育app》.2023年第9期第50卷总第491期. 综合影响因子 =0.336
注射用阿莫西林钠克拉维酸钾的质量评价
王松,张丹丹,赵海云,于明艳,杨蕙如,陈德俊. 《凯发体育app下载》.2022年2月第47卷第2期. 综合影响因子 = 1.396
头孢拉定颗粒剂稳定性研究
崇小萌,田冶,王立新,姚尚辰,尹利辉,刘颖.《凯发体育app下载》.2022年第39卷第1期. 综合影响因子 = 0.781
替格瑞洛中7 个异构体的毒理评价及含量测定研究
漆欣筑,祝晶,何劼毅,聂鹏.《凯发体育app》. 2022 Vol.41, No.6. 综合影响因子 =0.712
替格瑞洛片有关物质的毒理评价及含量分析
祝晶,漆欣筑,曹桂红,聂鹏. 《凯发体育app》. 2022年第14期第49卷总第472期. 综合影响因子 =0.336
青霉胺片的有关物质分析
王立萍,刘英 ,宋汉敏,李倚天,王晨.《凯发体育app下载》. 2022, 42(4) .综合影响因子 =1.438
亮菌甲素注射剂杂质谱研究
尹菁,薛敏华,康丽洁,石蓓佳,陆益红.《凯发体育app下载》. 2022 Feb;30(1). 综合影响因子 =0.739
基于生理药代动力学模型对盐酸莫西沙星有效性的研究
高婕,冯芳,王立新,崇小萌,王晨,尹利辉.《凯发体育app下载》.2022, 57(7): 2153 −2157. 综合影响因子 =1.815
基于计算毒理学的遗传毒性评价研究进展
兰洁,王雪,黄芝瑛,汪祺,文海若.《凯发体育app》. 2022年10月第36卷第10期. 综合影响因子 =1.060
盐酸普萘洛尔原料药及片剂有关物质检测方法的建立及未知杂质β- 同分异构体的研究分析
张树栋,吴科春,张志军,吴兆伟,王琳,孙毅,张喆,胡琴.《凯发体育app下载》.2021,41(9). 综合影响因子 =1.438
数学模型预测药源性肝损伤研究进展
李敏,李思泽,姚莉,相小强.《凯发体育app下载》.2021年5月第35卷第5期. 综合影响因子 =0.882
计算机模拟技术与平行人工膜渗透模型在富马酸比索洛尔片生物等效性豁免研究中的应用
郭志渊,谢华,雍子宜,唐敏,袁军.《凯发体育app》.2021年第30卷第6期. 综合影响因子 =1.447
LC-MS法测定肌苷片和肌苷口服溶液中的杂质
周明,胡亮,黄婧,李琦.《凯发体育app》. 2021,36(5):574~578. 综合影响因子 =1.231
(定量)构效关系预测利伐沙班有机杂质遗传毒性
冯小龙,朱慧明.《凯发体育app》.2021年6月第38卷第11期. 综合影响因子 =1.365
02
其他国家用户发表的部分文章, 或涉及到的综述
采用机器学习改善大鼠清除率的预测并引导生理药代动力学建模的工作框架
A Machine Learning Framework to Improve Rat Clearance Predictions and Inform Physiologically Based Pharmacokinetic Modeling
Andrews-Morger A, Reutlinger M, Parrott N, Olivares-Morales A. Mol Pharm. 2023, 20, 10, 5052–5065. IF=4.9
AIDD,一种交互式人工智能驱动的药物设计软件,利用分子进化和机制性药代动力学模拟来同时优化多性质目标
AIDD, an interactive AI-driven drug design system that uses molecular evolution and mechanistic pharmacokinetic simulation to optimize multiple property objectives simultaneously
Clark RD, Jones J, Lawless M, Miller D, Waldman M. Journal of Computer-Aided Molecular Design. Mar, 2024. IF=3.5
SHIP1治疗靶点的落地:用于治疗迟发型阿尔茨海默病的抑制剂的鉴定和评估
SHIP1 therapeutic target enablement: Identification and evaluation of inhibitors for the treatment of late-onset Alzheimer's disease.
Jesudason CD, Mason ER, Chu S, et al. Alzheimer's & Dementia: Translational Research & Clinical Interventions (TRCI). 2023 Nov 17; 9(4): e12429. CiteScore = 8.9
士的宁作为醛酮还原酶家族1成员B1和B10潜在抑制剂的再利用:计算建模和药代动力学分析
Repurposing of Strychnine as the Potential Inhibitors of Aldo–keto Reductase Family 1 Members B1 and B10: Computational Modeling and Pharmacokinetic Analysis.
Sarfraz M, Aziz M, Afzal S, Channar PA, Alsfouk BA, Kandhro GA, Hassan S, Sultan A, Hamad A, Arafat M, Qaiser MN, Ahmed A, Siddique F, Ejaz SA. Protein J. 2023 Nov 8. IF=3.0
用于药物筛选的预测模型:基于小分子的结构图像和分子描述符
Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening
Mamada H, Takahashi M, Ogino M, Nomura Y, Uesawa Y. ACS Omega. 2023, 8, 40, 37186–37195. IF=4.1
使用 α-生育酚作为佐剂的口服疫苗的第一个生理药代动力学(PBPK) 模型
The First Physiologically Based Pharmacokinetic (PBPK) Model for an Oral Vaccine Using Alpha-Tocopherol as an Adjuvant
Saldanha L, Vale N. Pharmaceutics. 2023, 15(9), 2313. IF=5.4
胺可以同时成为弱碱和较强碱吗?像变色龙一样离子化的奇怪案例
Can an Amine Be a Weaker and a Stronger Base at the Same Time? Curious Cases of Chameleonic Ionization
Fraczkiewicz R. ACS Phys. Chem Au 2023, 3, 6, 512–514. CiteScore = 1.7
埃洛石纳米管-纤维素醚基生物复合骨架,BCS I 类药物盐酸维拉帕米的潜在缓释系统:压片表征、体外释放动力学和体内机制生理药代动力学模型研究
Halloysite nanotubes-cellulose ether based biocomposite matrix, a potential sustained release system for BCS class I drug verapamil hydrochloride: Compression characterization, in-vitro release kinetics, and in-vivo mechanistic physiologically based pharmacokinetic modeling studies
Husain T, Shoaib MH, Ahmed FR, Yousuf RI, Siddiqui F, Saleem MT, Farooqi S, Jabeen S. International Journal of Molecular Sciences. Volume 251, 1 November 2023, 126409. IF=8.2
PB2205:一种TL-895共价 BTK 抑制剂的机制性吸收和药代动力学模型:食物和胃酸减少剂酸的影响
PB2205: A Mechanistic Absorption and Pharmacokinetic Model of Covalent BTK Inhibitor TL-895: Influence of Food and Acid Reducing Agents
Macwan J, Fraczkiewicz G, Podoll T, Allard M, Krejsa C, Slattter G. Hemasphere. 2023 Aug; 7(Suppl ): e722700f. IF=5.3
用于预测CYP450代谢酶介导的药物代谢的计算机软件的比较和总结
Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism
Zhai J, Man VH, Ji B, Cai L, Wang J. Drug Discov Today. Volume 28, Issue 10, October 2023, 103728. IF=7.4
CD44靶向长春新碱纳米制剂在前列腺癌异种移植模型中的抗癌潜力评估:评估高级药代动力学的多动态方法
Evaluation of the anticancer potential of CD44 targeted vincristine nanoformulation in prostate cancer xenograft model: a multi-dynamic approach for advanced pharmacokinetic evaluation
Naseer F, Kousar K, Abduh MS, Anjum S, Ahmad T. Cancer Nanotechnology. Volume 14, article number 65, (2023). IF=2.48
使用机器学习方法结合所需的最低实验数据和物理化学描述符开发高精度的器官组织与血浆分配系数值的 2D-QSAR 模型
Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors
Handa K, Sakamoto S, Kageyama M, Iijima T. Eur J Drug Metab Pharmacokinet. Volume 48, pages 341–352, (2023). IF=1.9
小肠弯曲杆菌保守基因簇中差减序列介导的治疗靶点及采用计算机方法评估抑制
Subtractive sequence-mediated therapeutic targets from the conserved gene clusters of Campylobacter hyointestinalis and computational inhibition assessment
Basharat Z, Alghamdi YS, Mashraqi MM, Makkawi M, Alasmari S, Alshamrani S. J Biomol Struct Dyn. 2024 Apr;42(6):2782-2792. IF=4.4
pK50─多质子化的化合物中单个官能团酸度/碱度的严格指标
pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds
Fraczkiewicz R, Waldman M. J Chem Inf Model. 2023, 63, 10, 3198–3208. IF=5.6
使用体外生物测定的安全性数值比较雌激素化合物的人类体内暴露,进行新一代的风险评估
Next generation risk assessment of human exposure to estrogens using safe comparator compound values based on in vitro bioactivity assays
van Tongeren TCA, Wang S, Carmichael PL, Rietjens IMCM, Li H. Regul Tox. Volume 97, pages 1547–1575, (2023). IF=6.1
人工智能在药物的代谢和排泄预测中的应用:最新进展、挑战和未来展望
Artificial Intelligence in Drug Metabolism and Excretion Prediction: Recent Advances, Challenges, and Future Perspectives
Tran TTV, Tayara H, Chong KT. Pharmaceutics. 2023, 15(4), 1260. IF=5.4
缺氧环境下神经神经母细胞瘤细胞对阿托伐他汀暴露的响应
The Involvement of Hypoxia in the Response of Neuroblastoma Cells to the Exposure of Atorvastatin
Correia AS, Marques L, Vale N. Mol Biol. 2023, 45(4), 3333-3346. IF=3.1
靶向 Olokizumab-Interleukin 6 表面相互作用以发现新型 的IL-6 抑制剂
Targeting Olokizumab-Interleukin 6 interaction interface to discover novel IL-6 inhibitors
Tran QH, Cao HN, Nguyen DN, Tran TTN, Le MT, Nguyen QT, Tran VH, Thai KM. J Biomol Struct Dyn. Volume 41, 2023 - Issue 23. IF=4.4
靶向超氧化物歧化酶 I 蛋白治疗肌萎缩侧索硬化症的有前景候选药物的计算机虚拟分析
In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein
Pereira GRC, Abrahim-Vieira BA, de Mesquita JF. Pharmaceutics. 2023, 15(4), 1095. IF=5.4
采用生理药代动力学PBPK模型预测 Enavogliflozin(一种钠依赖性葡萄糖转运蛋白2抑制剂)在人体中的药代动力学
Physiologically Based Pharmacokinetic Modelling to Predict Pharmacokinetics of Enavogliflozin, a Sodium-Dependent Glucose Transporter 2 Inhibitor, in Humans
Kim MS, Choi JS, Ji HY, Yang E, Park JS, Kim HS, Kim MJ, Cho IK, Chung SJ, Chae YJ, Lee KR. Pharmaceutics. 2023, 15(3), 942. IF=5.4
加他汀及其衍生物分子作用模式的计算分析和实验测试
Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives
Vottero P, Wang Q, Michalak M, Aminpour M, Tuszynski JA. Cancer. IF=5.2
使用体外和体内方法对合成阿片类药物的代谢评估在法医毒理学中的应用:以U-47700 为例
Metabolic Evaluation of Synthetic Opioids on the Example of U-47700 with the Use of In Vitro and In Vivo Methods for Forensic Toxicology Application
Rojek S, Poljanska E, Chaim W, Maciow-Głab M, Bystrowska B. Toxics. 2023, 11(3), 220. IF=5.2
苯氧吲哚衍生物的设计、合成、对抗淀粉样蛋白 (Aβ) 聚集、抗乙酰胆碱酯酶和抗氧化的神经保护的活性
Design, Synthesis, and Neuroprotective Activity of Phenoxyindole Derivatives on Antiamyloid Beta (Aβ) Aggregation, Antiacetylcholinesterase, and Antioxidant Activities
Laivut S, Moongkarndi P, Kitphati W, Rukthong P, Sathirakul K, Sripha K. Pharmaceuticals. IF=4.6
解决奥沙尼喹体外-体内矛盾,促进新一代抗血吸虫的药物治疗
Addressing the oxamniquine in vitro-in vivo paradox to facilitate a new generation of anti-schistosome treatments
Toth K, Alwan S, Khan S, McHardy SF, LoVerde PT, Cameron MD. Intl J Parasit Drugs and Drug Resistance. Volume 21, April 2023, Pages 65-73. IF=4.0
深入了解带有双酚结构的 2,5-二取代单四唑的药物代谢:新兴双酚A结构同系物
An Insight into the Metabolism of 2,5-Disubstituted Monotetrazole Bearing Bisphenol Structures: Emerging Bisphenol A Structural Congeners
Gadgoli UB, Sunil Kumar YC, Kumar D. Molecules. Volume 28 Issue 3. IF=4.6
使用 QSAR/QSPR 初步评估AUC来预测药物的乳转移模型
Prediction model for milk transfer of drugs by primarily evaluating the area under the curve using QSAR/QSPR
Maeshima T, Yoshida S, Watanabe M, Itagaki F. Pharm Res. Volume 40, pages 711–719, (2023). IF=3.7
(Z)-甲基3-(4-氧代-2-硫代噻唑烷-5-亚基)甲基)-1H-吲哚-2-羧酸酯的N-衍生物作为抗菌剂—计算预测和体外评估
N-Derivatives of (Z)-Methyl 3-(4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylates as Antimicrobial Agents—In Silico and In Vitro Evaluation
Pertrou A, Geronikaki A, Kartsev V, Kousaxidis A, Papadimitriou-Tsantarliotou A, Kostic M, Ivanov M, Nicolaou I, IS Vizirianakis. Pharmaceuticals. 2023, 16(1), 131. IF=4.6
聚焦于天然植物药品作为铁死亡调节剂的综述和化学信息学分析
Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products
Stepanic V, Kucerova-Chlupacova M. Molecules. 2023, 28(2), 475. IF=4.6
口服 VDAC1 衍生的小分子肽可增加雄性大鼠的循环睾酮水平
Oral administration of VDAC1-derived small molecule peptides increases circulating testosterone levels in male rats
Martinez-Arguelles DB, Nedow JW, Gukasyan HJ, Papadopoulos V. Front Endocrinol. Volume 13 – 2022. IF=5.2
常山碱盐酸盐作为一种新的口服化疗药物来治疗内脏利什曼病感染
Febrifugine dihydrochloride as a new oral chemotherapeutic agent against visceral leishmaniasis infection
Exp Parasit. Volumes 236–237, May–June 2022, 108250. IF=2.1
评估ADMET Predictor在早期发现药物代谢和药代动力学项目工作中的作用
Evaluation of ADMET Predictor in Early Discovery Drug Metabolism and Pharmacokinetics Project Work
Anna-Karin Sohlenius-Sternbeck and Ylva Terelius. Drug Metabolism and Disposition. February 2022, 50 (2) 95-104. IF=3.9
3-氯联苯 (PCB 2) 在相关人细胞系中的代谢:脱氯代谢物的论证
Metabolism of 3-Chlorobiphenyl (PCB 2) in a Human-Relevant Cell Line: Evidence of Dechlorinated Metabolites
Zhang CY, Li X, Flor S, Ruiz P, Kruve A, Ludewig G, Lehmler HJ. Environ Sci Technol. 2022, 56, 17, 12460–12472. IF=11.4
代谢参数来源影响新一代生理药代动力学PBPK模型中的案例研究:职业中接触三甲苯的影响
Case study on the impact of the source of metabolism parameters in next generation physiologically based pharmacokinetic models: Implications for occupational exposures to trimethylbenzenes
Sweeney LM. Regul Toxicol Pharmacol. Volume 134, October 2022, 105238. IF=3.4
通过计算机比较分析药物和相关物质的药物分析最新趋势:促进药物发现的现代化
Recent trends in pharmaceutical analysis to foster modern drug discovery by comparative in-silico profiling of drugs and related substances
Ganorkar SB, VanderHeyden Y. TrAC Trends Anal Chem. Volume 157, December 2022, 116747. IF=13.1
1,2,3-三唑醇的缓蚀作用及生态毒理学评价
Corrosion inhibition and ecotoxicological assessment of 1,2,3-triazolic alcohols
Fernandes CM, Palmeira-Mello MV, Leite MC, Oliveira JAM, Martins II, de Sác RG, de Almeida LA, Souza AMT, Campos VR. Mat Chem Phys. Volume 290, 15 October 2022, 126508. IF=4.6
藿香中 5'-甲氧基川胆碱的临床前药代动力学和药效学研究:体内和计算机预测方法
Preclinical Pharmacokinetic and Pharmacodynamic Investigation of 5’-Methoxynobiletin from Ageratum conyzoides: In vivo and In silico Approaches
Faqueti LG, da Silva LAL, Moreira GSG, Kraus S, de Jesus GdSC, Honorato LA, de Araújo BV, dos Santos ARS, Biavatti MW. Pharmaceutical Research. Volume 39, pages 2135–2145, (2022). IF=3.7
基于片段的药物发现——高质量分子库的重要性
Fragment-based drug discovery—the importance of high-quality molecule libraries
Bon M, Bilsland A, Bower J, McAula K. Mol Onco. November 2022. IF=6.6
从传统方法到数据驱动的药物化学:案例研究
From traditional to data-driven medicinal chemistry: A case study
Kunimoto R, Bajorath J, Aoki K. Drug Discov Today. Volume 27, Issue 8, August 2022, Pages 2065-2070. IF=7.4
机器学习引导小分子药物的早期发现
Machine Learning guided early drug discovery of small molecules
Pillai N, Dasgupta A, Sudsakorn S, Fretland J, Mavroudisa PD. Drug Discov Today. Volume 27, Issue 8, August 2022, Pages 2209-2215. IF=7.4
羟氯喹治疗疟疾的生理药代动力学模型及针对不同人群的优化给药方案
Physiologically-Based Pharmacokinetics Modeling for Hydroxychloroquine as a Treatment for Malaria and Optimized Dosing Regimens for Different Populations
Zhai J, Ji B, Cai L, Liu S, Sun Y, Wang J. J. Pers. Med. 2022, 12(5), 796. IF=3.4
灭螺剂3-芳基-2-羟基-1,4-萘醌抗光滑双脐螺的活性
Molluskicidal activity of 3-aryl-2-hydroxy-1,4-naphthoquinones against Biomphalaria glabrata
de Luna Martins D, Silva NAA, Ferreira VF, Rangel LS, Santos JAA, Faria RX. Acta Tropica. Volume 231, July 2022, 106414. IF=2.7
通过药物设计方法策略发现双 5-HT2A/D2 受体拮抗剂的新化学型
Discovery of new chemotypes of dual 5-HT2A/D2 receptor antagonists with a strategy of drug design methodologies
Radan M, Djikic T, Nikolic K. Future Med Chem. VOL. 14, NO. 13. IF=4.2
氟化 N-苯甲酰胺烯胺酮作为T型 Ca2+ 通道阻滞剂的潜在抗惊厥药的评价
Evaluation of potential anticonvulsant fluorinated N-benzamide enaminones as T-type Ca2+ channel blockers
Amaye IL, Jackson-Ayotunde PL, Martin-Caraballo M. Bioorg Med Chem. Volume 65, 1 July 2022, 116766. IF=3.5
评估基于高通量生理药代动力学 (HT-PBPK) 建模预测的成功与否,为早期药物发现提供信息
Evaluation of the Success of High-Throughput Physiologically Based Pharmacokinetic (HT-PBPK) Modeling Predictions to Inform Early Drug Discovery
Naga D, Parrott N, Ecker GF, Olivares-Morales A. Mol Pharm. 2022, 19, 7, 2203–2216. IF=4.9
292种化学品体外微核试验结果的全面解读:从危害识别到风险评估应用
Comprehensive interpretation of in vitro micronucleus test results for 292 chemicals: from hazard identification to risk assessment application
Kuo B, Beal MA, Wills JW, White PA, Marchetti F, Nong A, Barton-Maclaren TS, Houck K, Yauk CL. Arch Toxicol. Volume 96, pages 2067–2085, (2022). IF=6.1
体外代谢活化后激活p53信号传导的环境化学物质的鉴定
Identification of environmental chemicals that activate p53 signaling after in vitro metabolic activation
Ooka M, Zhao J, Shah P, Travers J, Klumpp-Thomas C, Xu X, Huang R, Ferguson S, Witt KL, Smith-Roe SL, Simeonov A, Xia M. Arch Toxicol. Volume 96, pages 1975–1987, (2022). IF=6.1
使用基于结构和基于配体的方法来设计具有铁螯合特性的双重 COX-2和5-LOX 抑制剂
Design of Dual COX-2 and 5-LOX Inhibitors with Iron-Chelating Properties Using Structure-Based and Ligand-Based Methods
Bošković J, Ruzic D, Čudina O, Nikolic K, Dobričić V. Drug Design & Discovery. Volume 19, Number 4. IF=1.099
PBPK建模在局部给药中的应用和Cmax 估算不确定性的表征:案例研究方法
PBK modelling of topical application and characterisation of the uncertainty of Cmax estimate: A case study approach
Li H, Reynolds J, Sorrell I, Sheffield D, Pendlington R, Cubberley R, Nicol B. Toxicol Appl Pharmacol. Volume 442, 1 May 2022, 115992. IF=3.8
通过LC-Q-TOF-MS 和 NMR 鉴定和表征乌拉地尔应激降解产物:降解产物的毒性预测
Identification and characterization of urapidil stress degradation products by LC-Q-TOF-MS and NMR: Toxicity prediction of degradation products
Velip L, Dhiman V, Kushwah BS, Madhyanapu V, Gananadhamu GS. J Pharm Biomed Anal. Volume 211, 20 March 2022, 114612. IF=3.4
使用计算机预测和体外方法筛选肝毒性化学品和CYP450 酶抑制剂
Use In Silico and In Vitro Methods to Screen Hepatotoxic Chemicals and CYP450 Enzyme Inhibitors
Yitong Liu. High-Throughput Screening Assays in Toxicology. p189–198. Book.
FLT3受体酪氨酸激酶胞外抑制剂的高通量筛选揭示了化学多样性和可成药性的负向变构调节剂
High-Throughput Screening for Extracellular Inhibitors of the FLT3 Receptor Tyrosine Kinase Reveals Chemically Diverse and Druggable Negative Allosteric Modulators
Hany R, Leyris JP, Bret G, Mallié S, Sar C, Thouaye M, Hamze A, Provot O, Sokoloff P, Valmier J, Rognan D. ACS Chem Bio. 2022, 17, 3, 709–722. IF=4.0
ASP5878的发现:作为泛FGFR抑制剂的嘧啶衍生物的合成和构效关系分析,最终化合物的代谢稳定性和hERG通道抑制活性得到了改善
Discovery of ASP5878: Synthesis and structure–activity relationships of pyrimidine derivatives as pan-FGFRs inhibitors with improved metabolic stability and suppressed hERG channel inhibitory activity
Kuriwaki I, Kameda M, Iikubo K, Hisamichi H, Kawamoto Y, Kikuchi S, Moritomo H, Terasaka T, Iwai Y, Noda A, Tomiyama H, Kikuchi A, Hirano M. Bioorg Med Chem. Volume 59, 1 April 2022, 116657. IF=3.5
具有双酚结构的四唑衍生物的雌激素活性:计算研究、合成和体外评估
Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment
Gadgoli UB, Kumar S, Kumar D, Pai M, Pulya S, Ghosh B, Kulkarni OP. J Chem Inf Model. 2022, 62, 4, 854–873. IF=5.6
减少生物医学研究中使用动物的替代实验方法
Alternative experimental approaches to reduce animal use in biomedical studies
Lee SY, Lee DY, Kang JH, Jeong JW, Kim JH, Kim HW, Oh DH, Kim JM, Rhim SJ, Kim GD, Kim HS, Jang YD, Park Y, Hura SJ. J Drug Deliv Sci Technol. Volume 68, February 2022, 103131. IF=5.0
将体外试验和计算机预测作为输入数据的下一代人体生理动力学 (PBK) 模型的预测性能
Predictive Performance of Next Generation Human Physiologically Based Kinetic (PBK) Models Based on In Vitro and In Silico Input Data
Punt A, Louisse J, Beekmann K, Pinckaers N, Fabian E, van Ravenzwaay B, Carmichael PL, Sorrell I, Moxon TE. Altex. 2022;39(2):221–234. IF=5.6
植物产品质体醌类似物在结直肠癌治疗中有效性的体外和计算机研究
In Vitro and In Silico Study of Analogs of Plant Product Plastoquinone to Be Effective in Colorectal Cancer Treatment
Ciftci HI, Sever B, Ocak F, Bayrak N, Yıldız M, Yıldırım H, DeMirci H, Tateishi H, Otsuka M, Fujita M, Tuyun AF. Molecules. 2022 Jan 21;27(3):693. IF=4.6
通过表达分析和计算机预测研究鉴定苯基氨基甲酰嗪烷-1,3,4-恶二唑酰胺作为脂氧合酶抑制剂
Identification of phenylcarbamoylazinane-1,3,4-oxadiazole amides as lipoxygenase inhibitors with expression analysis and in silico studies
Bashir B, Shahid W, Ashraf M, Saleem M, Rehman AU, Muzaffar S, Imran M, Amjad H, Bhattarai K. Bioorg Chem. Volume 115, October 2021, 105243. IF=5.1
通过pH调节剂改善具有 pH 依赖性溶解度的药物的溶出行为和口服吸收:生理学真实的质量转运分析
Improving Dissolution Behavior and Oral Absorption of Drugs with pH-Dependent Solubility Using pH Modifiers: A Physiologically Realistic Mass Transport Analysis
Salehi N, Kuminek G, Al-Gousous J, Sperry DC, Greenwood DE, Waltz NM, Amidon GL, Ziff RM, Amidon GE. Molecular Pharmaceutics. 2021, 18, 9, 3326–3341. IF=4.9
PBPK模型作为预测和理解尿苷 5'-二磷酸-葡萄糖醛酸基转移酶底物在肠道中代谢的工具
PBPK Modeling as a Tool for Predicting and Understanding Intestinal Metabolism of Uridine 5′-Diphospho-Glucuronosyltransferase Substrates
Reddy MB, Bolger MB, Fraczkiewicz G, Del Frari L, Luo L, Lukacova V, Mitra A, Macwan JS, Mullin JM, Parrott N, Heikkinen AT. Pharmaceutics. 2021, 13(9), 1325. IF=5.4
具有抗HIV-1蛋白酶活性的苯丙酮衍生物的3D-QSAR、分子对接和ADMET计算机预测研究
3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
Jovanović M, Turković N, Ivkovic B, Vujić Z, Nikolic K, Grubišić S. Struct Chem. Volume 32, pages 2341–2353, (2021). IF=1.7
用于预测SAMPL7亲脂性 (logP) 的机器学习多任务模型面临的挑战
Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge
Lenselink EB, Stouten PFW. J Comput Aided Mol Des. Volume 35, pages 901–909, (2021). IF=3.5
洞见10-脱甲氧基-10-甲基氨基秋水仙碱的氨基甲酸酯和硫代氨基甲酸酯的抗癌潜力
An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine
Krzywik J, Aminpour M, Maj E, Moshari M, Mozga W, Wietrzyk J, Tuszynski JA, Huczyńskia A. Eur J Med Chem. Volume 215, 5 April 2021, 113282. IF=6.7
口服APX3330可减少临床前小鼠模型中的L-CNV 损伤,并使用 PBPK模型确认临床2期 DR/DME 的临床给药剂量在人视网膜具有足够的浓度分布
Oral APX3330 treatment reduces L-CNV lesions in preclinical mouse model and confirms Phase 2 DR/DME clinical dose with sufficient distribution to human retina using PBPK modeling
Silva LL, Lambert-Cheatham N, Stratford RE, Quinney SK, Corson TW, Kelley MR. Invest. Ophthal. and Vis. Sci. Volume 62, Issue 8. IF=4.4
分解曲线数据分析,深入了解天然产物的多重药效
Decomposition Profile Data Analysis for Deep Understanding of Multiple Effects of Natural Products
Nemoto S, Morita K, Mizuno T, Kusuhara H. J Nat Prod. 2021, 84, 4, 1283–1293. IF=5.1
热带药用植物中获得的潜在组织蛋白酶L抑制剂被鉴定为新型抗光老化剂的分子建模
Molecular modeling for potential cathepsin L inhibitor identification as new anti-photoaging agents from tropical medicinal plants
Damayanti S, Fabelle N.R, Yooin W, Insanu M, Jiranusornkul S, Wongrattanakamon P. J Bioenerg Biomemb. Volume 53, pages 259–274, (2021). IF=3.0
医学物理学家在成像机器学习和深度学习的基础
Basic of machine learning and deep learning in imaging for medical physicists
Manco L, Maffei N, Strolin S, Vichi S, Bottazzi L, Strigari L. Physica Medica. Volume 83, March 2021, Pages 194-205. IF=3.4
在数据有限的情况下, 预测儿童的血浆药物游离百分数以开展人体健康风险评估
Prediction of fraction unbound in plasma in children in data-limited scenarios for human health risk assessment
Yun YE, Edginton AN. Computational Toxicology. Volume 18, May 2021, 100168. CiteScore=5.6
通过 UPLC、UHPLC-Q-TOF/MS/MS 和NMR表征尼达尼布的应激降解产物:具有致突变警示结构的降解产物的论证
Characterization of stress degradation products of nintedanib by UPLC, UHPLC-Q-TOF/MS/MS and NMR: Evidence of a degradation product with a structure alert for mutagenicity
Balhara A, Singh S, Tiwari S, Gananadhamu S, Kumar Talluri MVN. J Pharm Biomed Anal. Volume 199, 30 May 2021, 114037. IF=3.4
使用新定义的比较化合物阈值开展抗雄激素在人体中暴露的新一代风险评估
Next generation risk assessment of human exposure to anti-androgens using newly defined comparator compound values
van Tongeren TCA, Moxon TE, Dent MP, Li H, Carmichael PL, Rietjens IMCM. Toxicol In Vitro. Volume 73, June 2021, 105132. IF=3.4
喷他脒类似物在人体内的沉积—光谱和计算机预测的方法
Deposition of pentamidine analogues in the human body – spectroscopic and computational approaches
Zołeka T, Dömötör O, Rezler M, Enyedy EA, Maciejewska D. Eur J Pharm Sci. Volume 161, 1 June 2021, 105779. IF=4.6
新型2-硫代-咪唑啶-4-伯氨喹的合成、生物活性及计算机药代动力学预测
Synthesis, Biological Activity and In Silico Pharmacokinetic Prediction of a New 2-Thioxo-Imidazoldidin-4-One of Primaquine
Pereira M, Caljon G, Gouveia MJ, Maes L, Vale N. Pharmaceuticals. 2021, 14(3), 196. IF=4.6
开发长春瑞滨的透皮水凝胶制剂,并评估其体外特性和抗黑色素瘤细胞的活性,通过计算机模拟预测其药物吸收
Development of transdermal based hydrogel formulations of vinorelbine with an evaluation of their in vitro profiles and activity against melanoma cells and in silico prediction of drug absorption
Fonseca AM, Araújo CCB, Henriques da Silva J, Honorio TS, Nasciutti LE, Cabral LM, Almada do Carmo F, Pereira de Sousa V. J Drug Deliv Sci Technol. Volume 63, June 2021, 102449. IF=5.0
弱碱性药物在胃-肠液变化系统中的溶出曲线的体外敏感性分析:口服给药后药物在血浆中暴露变化的解释
In Vitro Sensitivity Analysis of the Gastrointestinal Dissolution Profile of Weakly Basic Drugs in the Stomach-to-Intestine Fluid Changing System: Explanation for Variable Plasma Exposure after Oral Administration
Takagi T, Masada T, Minami K, Kataoka M, Izutsu K, Matsui K, Yamashita S. Mol Pharm. 2021, 18, 4, 1711–1719. IF=4.9
开发用于预测脑毛细血管内皮细胞上P-糖蛋白外排可能性的计算机模型,用于预测化合物透过脑的渗透性
Development of an In Silico Prediction Model for P-glycoprotein Efflux Potential in Brain Capillary Endothelial Cells toward the Prediction of Brain Penetration
Watanabe R, Esaki T, Ohashi R, Kuroda M, Kawashima H, Komura H, Natsume-Kitatani Y, Mizuguchi K. J Med Chem.2021, 64, 5, 2725–2738. IF=7.3
针对 SARS-CoV-2主要蛋白酶的选择性潜在抗病毒药物的分子对接、结合模式分析、分子动力学和 ADMET/毒性特性预测:抗COVID-19的老药新用
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19
Rai H, Barik A, Singh YP, Suresh A, Singh G, Nayak UY, Dubey VK, Modi G. Mol Divers. Volume 25, pages 1905–1927, (2021). IF=3.8
地中海地区水生环境中的药物代谢产物和转化产物的出现
Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area
Ibáñez M, Bijlsma L, Pitarch E, Lopez FJ, Hernández F. Trends Analyt Chem. Volume 29, March 2021, e00118. IF=11.2
使用先进的药物技术开发激酶抑制剂作为抗梨型鞭毛虫病治疗的一个奇怪案例
A Curious Case for Development of Kinase Inhibitors as Antigiardiasis Treatments Using Advanced Drug Techniques
Michaels SA, Hennessey KM, Paragas N, Paredez AR, Ojo KK. ACS Infect Dis. 2021, 7, 5, 943–947. IF=5.3
通过基于合理转录组学的老药新用方法鉴定37种用于治疗COVID-19的异质候选药物
Identification of 37 Heterogeneous Drug Candidates for Treatment of COVID-19 via a Rational Transcriptomics-Based Drug Repurposing Approach
Gelemanovic A, Vidovic T, Stepanic V, Trajkovic K. Pharmaceuticals. 2021 Feb; 14(2): 87. IF=4.6
人工智能在生命科学研究中的最佳实践
Best practices for artificial intelligence in life sciences research
Makarov VA, Stouch T, Allgood B, Willis CD, Lynch N. Drug Discov Today. Volume 26, Issue 5, May 2021, Pages 1107-1110. IF=7.4
基于化学信息学鉴定非洲来源的天然产物作为潜在新型抗SARS-CoV-2 化合物
Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African Origin
Kwofie SK, Broni E, Asiedu SO, Kwarko GB, Dankwa B, Enninful KS, Tiburu EK, Wilson MD. Molecules. 26(406):406. IF=4.6
采用生理药代动力学模型研究达比加群酯仿制药的替代制剂处方因素
Physiologically-based pharmacokinetics modeling to investigate formulation factors influencing the generic substitution of dabigatran etexilate
Farhan N, Cristofoletti R, Basu S, Kim S, Lingineni K, Jiang S, brown JD, Fang L, Lesko LJ, Schmidt S. CPT Pharmacometrics Syst Pharmacol.CiteScore=6.3
N-去乙酰硫代秋水仙碱及4-碘-N-去乙酰硫代秋水仙碱衍生物的合成、抗癌活性及分子对接研究
Synthesis, anticancer activity and molecular docking studies of N-deacetylthiocolchicine and 4-iodo-N-deacetylthiocolchicine derivatives
Klejborowska G, Urbaniak A, Maj E, Wietrzyk J, Moshari M, Preto J, Tuszynski JA, Chambers TC, Huczynski A. Bioorg Med Chem. Volume 32, 15 February 2021, 116014. IF=3.5
通过基于结构的虚拟筛选方法发现化合物 GSK575594A、地西泮和氟马西尼对猪蛔虫烟碱乙酰胆碱受体 (nAChR) 的潜在调节作用
Potential modulating effect of the Ascaris suum nicotinic acetylcholine receptor (nAChR) by compounds GSK575594A, diazepam and flumazenil discovered by structure-based virtual screening approach
Stevanovic S, Marjanović DS, Trailović SM, Zdravković N, Perdih A, Nikolica K. Mol Biochem Parasitology. Volume 242, March 2021, 111350. IF=1.5
一硫代碳腙衍生物的合成、理化表征和TD-DFT计算
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives
Mrđan GS, Vastag GG, Škorić DĐ, Radanović MM, Verbić TŽ, Milčić MK, Stojiljković IN, Marković OS, Matijević BM. Struct Chem. Volume 32, pages 1231–1245, (2021). IF=1.7
4,5,6,7-四溴-2,3-二氢-1,1,3-三甲基-3-(2,3,4,5-四溴苯基)-1H-茚 (OBTMPI):在人体内的水平和计算机毒理学曲线
4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene (OBTMPI): Levels in humans and in silico toxicological profiles
Das D, Kulkarni S, Barton-Maclaren T, Zhu J. Environmental Pollution. Volume 273, 15 March 2021, 116457. IF=8.9
综述预测SAMPL6 pKa 面临的挑战:评估小分子微观和宏观 pKa预测
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions
Isik M, Rustenburg AS, Rizzi A, Gunner MR, Mobley DL, Chodera JD. J Comput Aided Mol Des. Volume 35, pages 131–166, (2021). IF=3.5
使用PBPK模型和治疗药物监测进行万古霉素的计算机药代动力学研究
In silico pharmacokinetic study of vancomycin using PBPK modeling and therapeutic drug monitoring
Ferreira A, Martins H, Oliveira JC, Lapa R, Vale N. Curr Drug Metab. 2021;22(2):150-162. IF=2.3