采用ADMET Predictor软件发表的部分参考文献汇总（2024年1-12月）
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2024年1-12月 PDF版文献汇总列表下载
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01
中国用户发表的部分文章
菲并吲哚里西丁系列衍生物的类药特性：ADMET 特征预测与验证
Drug-like properties of serial phenanthroindolizidine alkaloid compounds: ADMET characteristic prediction and validation
Hongliang Wang , Jinping Hu , Ming Ji et al. Acta Materia Medica 26 March 2024
中枢神经系统药物发现阶段，基于Kp,brain 的实验测量和候选化合物的物理化学计算性质，准确预测 Kp,uu,brain
Accurate prediction of Kp,uu,brain based on experimental measurement of Kp,brain and computed physicochemical properties of candidate compounds in CNS drug discovery
Yongfen Ma, Mengrong Jiang, Huma Javeria, Dingwei Tian, Zhenxia Du. Heliyon Volume 10, Issue 2e24304January 30, 2024
人工智能结合生理药代动力学模型的研究进展
李龙杰, 计佩影, 郑澳乐, 穆耶赛尔·阿里甫, 相小强. 《药学学报》2024, 59(9): 2491−2498
吉非罗齐原料药及制剂的有关物质研究
李文莉，程智，傅萍. 《华西药学杂志》2024，39( 1) ∶084 ～ 088
利用计算模拟技术建立头孢呋辛酯片体内、外相关性溶出度评价方法
彭洁, 洪建文, 肖慧, 郭英豪, 李佩, 罗嘉琳, 李何杏, 丁子珊, 陈涛. 《中国抗生素杂志》2024年3月第49卷第3期
维胺酯原料药的有关物质分析
李钰鑫，兰文，刘雁鸣. 《中南药学》2024年2月第22 卷第2期
右佐匹克隆片中吡嗪-2，3 羧酸测定方法的优化
高慧如，彭飞城，谭英，韩曦羽，刘雁鸣2，郑金凤，李昭，石笑弋. 《中南药学》2024年10月第22卷第10 期
制药辅料炼蜜中5-羟甲基糠醛测定的不确定度评定
丁盈，刘英慧，方磊. 《广东化工》2024年第17期第51卷
02
其他国家用户发表的部分文章, 或涉及到的综述
发现青霉酸可作为抗阿尔茨海默病中 Tau 聚集的化学探针
Discovery of Penicillic Acid as a Chemical Probe Against Tau Aggregation in Alzheimer’s Disease
Shyong J, Wang J, Huynh QDT et al. Chemical Science Issue 48, 2024
仿制药开发早期阶段使用机器学习驱动生物等效性风险开展评估
Machine learning driven bioequivalence risk assessment at an early stage of generic drug development
Krajcar D, Velušček D, Grabnar I. Eur J Pharm Biopharm Volume 205, December 2024, 114553
BAY-184的发现和表征：一种强效且具有选择性的新型酰基磺酰胺-苯并呋喃的体内活性KAT6AB 抑制剂
Discovery and Characterization of BAY-184: A New Potent and Selective Acylsulfonamide-Benzofuran In Vivo-Active KAT6AB Inhibitor
ter Laak A, Hillig A, Ferrara SJ et al. J Med Chem 2024, 67, 21, 19282–19303
新型 3,5-二取代乙内酰脲的合成、绝对构型、生物曲线和抗增殖活性
Synthesis, Absolute Configuration, Biological Profile and Antiproliferative Activity of New 3,5-Disubstituted Hydantoins
Jurin M, Čikoš A, Stepanic V et al. Pharmaceuticals 17(10):1259
数据质量和数据量对固有溶解度估算的影响：基于单一源数据集的分析
Effect of Data Quality and Data Quantity on the Estimation of Intrinsic Solubility: Analysis Based on a Single-Source Data Set
Zhao J, Hermans E, Sepassi K, Tisaert C, Bergstrom CAS, Ahmad M. Mol Pharm 2024, 21, 10, 5261–5271
双赢的合作：来自三个工业界合作伙伴的数据扩展最先进的 pKa 模型
Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners
Fraczkiewicz R, Nguyen HQ, Wu N et al. Mol Inform Volume 43, Issue 10, 21 June 2024
使用预测计算模型对电子尼古丁输送系统（电子烟）化学物质的血脑屏障穿透潜力进行调查分析
Investigative analysis of blood–brain barrier penetrating potential of electronic nicotine delivery systems (e-cigarettes) chemicals using predictive computational models
Stratford K, Kang JC, Healy SM, Tu Z, Valerio LG Jr. Expert Opin Drug Metab Toxicol Volume 20, 2024 - Issue 7
采用Pexidartinib的生理药代动力学吸收模型评估膳食内容和摄入时间对药物暴露的影响
Physiologically Based Pharmacokinetic Absorption Model for Pexidartinib to Evaluate the Impact of Meal Contents and Intake Timing on Drug Exposure
Nakayama S, Lukacova V, Tanabe S, Watanabe A, Mullin JM, Suarez-Sharp S, Shimizu T. Clinical Pharmacology in Drug Development February 2024
人工智能驱动的药物设计 (AIDD) 平台：一种将分子迭代与生理药代动力学模拟相结合的交互式多参数优化系统
The AI‑driven Drug Design (AIDD) platform: an interactive multi‑parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations
Jones J, Clark RD, Lawless M, Miller D, Waldman M. Journal of Computer-Aided Molecular Design (2024) 38:14
应用新型 MDCKII-MDR1 细胞模型测量体外平衡状态下药物分布的程度，以预测体内游离的脑-血浆药物分布
Application of a new MDCKII-MDR1 cell model to measure the extent of drug distribution in vitro at equilibrium for prediction of in vivo unbound brain-to-plasma drug distribution
Langthaler K, Jones CR, Saaby L, Bundgaard C, Brodin B. Fluids and Barriers of the CNS 25 Jan, 2024
通过靶向胆碱酯酶和单胺氧化酶同工酶设计潜在哌啶类阿尔茨海默病抑制剂的综合计算方法
An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes
Sarfraz M, Ibrahim MK, Ejaz SA et al. Appl Biochem Biotechnol Volume 196, pages 5875–5902, (2024)
抗亚马逊利什曼原虫的硫脲衍生物的合成及构效关系
Synthesis and Structure–Activity Relationship of Thiourea Derivatives Against Leishmania amazonensis
Gil Mendes Viana ,Edézio Ferreira da Cunha-Junior,Paloma Wetler Meireles Carreiros Assumpção et al. Pharmaceuticals 2024, 17(12), 1573
红玛米果（Pouteria sapota）中的类胡萝卜素对抗阿尔茨海默病中淀粉样β单体的作用：计算分析和ADMET 预测
The role of carotenoids from red mamey fruit (Pouteria sapota) against amyloid-β monomers in Alzheimer's disease: Computational analysis and ADMET prediction
Adrián L Orjuela , Marisín Pecchio , Jessica Cruz-Mora et al. J Alzheimers Dis. 2024 Dec;102(3):745-762.
使用HPLC-PDA和LC-QTOF-MS/MS 对尼玛瑞韦及其降解产物进行鉴定、表征和计算机ADMET预测
Identification, characterization, and in silico ADMET prediction of nirmatrelvir and its degradation products using HPLC-PDA and LC-QTOF-MS/MS
Matta Ashwin Kumar, Raja Sundararajan. Rapid Commun Mass Spectrom. 2024 Oct 30;38(20):e9896.
使用药物特性评估假定抗胆碱药物的抗胆碱认知负担分类
Assessing the anticholinergic cognitive burden classification of putative anticholinergic drugs using drug properties
Geofrey Oteng Phutietsile, Nikoletta Fotaki, Prasad S Nishtala. Br J Clin Pharmacol. 2024 Sep;90(9):2236-2255.
农用化学品在早期发现阶段，评估使用高内涵体外数据估算体内毒性违反点来预测其安全性
Discovery Phase Agrochemical Predictive Safety Assessment Using High Content In Vitro Data to Estimate an In Vivo Toxicity Point of Departure
Enrica Bianchi, Eduardo Costa, Joshua Harrill et al. Journal of Agricultural and Food Chemistry.Vol 72/Issue 30
合成卡西酮 MDPHP 和 MDPV：小鼠急性效应比较、计算机模拟 ADMET曲线和临床报告
The synthetic cathinones MDPHP and MDPV: Comparison of the acute effects in mice, in silico ADMET profiles and clinical reports
Marta Bassi, Sabrine Bilel, Micaela Tirri et al. Neurotoxicology. 2024 Jul:103:230-255. doi: 10.1016
计算药物学：使用 AutoGrow4 的遗传算法、ROx、ADMET Predictor 和 OCAT 进行青光眼的药物发现和开发
Computational Pharmaceutics: Glaucoma drug discovery and development using AutoGrow4's genetic algorithm, ROx, ADMET Predictor, and OCAT
Andrew Levy; Hovhannes J Gukasyan. Investigative ophthalmology &visual science. Volume 65, Issue 7 June 2024
考察Solidagene 的抗哮喘活性、体外毒性与计算机预测对比研究
Investigation of the Anti-asthmatic Activity of Solidagenone, In Vitro Toxicity Versus In Silico Studies
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