采用ADMET Predictor软件发表的部分参考文献汇总(2025年7月-2026年7月)

ADME和毒理学的计算机预测

In Silico Predictions for ADME and Toxicology

Ramchandani M, Kamra NK, Agrahari AK. Computer Simulations in the Pharmaceutical Industry. July 10, 2026

计算机模拟毒代动力学

In Silico Toxicokinetics

Chakraborty S, Boyina HK, Mitta R, Nayaka R Computer Simulations in the Pharmaceutical Industry. July 10, 2026

计算机模拟研究：ADMET驱动抗病毒化合物的药代动力学曲线分析，用于鼻内给药临床前筛选框架

In silico study: ADMET-driven pharmacokinetic profiling of antiviral compounds for pre-clinical screening framework of intranasal drug development.

Kerdsiri J, Pitaksuteepong T, Davies NM, Nuengchamnong N, Hengphasatporn K, Zhao S, Boonyasuppayakorn S, Bhattarakosol P, Shigeta Y, Loebenberg R, Waranuch N. J Pharmacol Toxicol Methods. 2026 Jul 20;140:108565.

无动物皮肤致敏性测试：化学与计算机模拟相结合的方法

Animal-Free Skin Sensitization Testing: In Chemico and In Silico Integrated Approach

Lisboa dos Santos G, Corrêa G.d.O.P, Cortez FdO, Souza T, Bosquetti B, Felippi JAD, e Silva GTdS, do Nascimento PF, Andreo MA, Duque MD Toxics. July 2, 2026

通过PBPK模型评估依法韦仑、依曲韦林和沙奎那韦在前列腺癌中药物相互作用

Physiologically Based Pharmacokinetic and Drug–Drug Interaction Modeling of Efavirenz, Etravirine, and Saquinavir in Prostate Cancer

Pereira M, Vale N Future Pharmacol. June 29, 2026

基于PBPK建模预测新型mithramycin类似物治疗尤文肉瘤的人体药代动力学

Physiologically Based Pharmacokinetic Modeling to Predict Human Pharmacokinetics of a Novel Mithramycin Analog for Ewing Sarcoma

Niloy KK, Horn J, Bhuiyan NH, Bhosale SS, Shaaban KA, Prisinzano TT, Rohr J, Leggas M Research Square. April 23, 2026

哌嗪-硫脲杂化物作为靶向 COX-1 的新型抗血小板药物：合成、体外及计算机评估

Piperazine-Thiourea Hybrids as Novel Antiplatelet Agents Targeting COX-1: Synthesis, in vitro, and in silico Evaluation

Coutinho Pereira GR, Viana GM, Huber MB, Rodrigues Pereira da Silva LC, Abrahim-Vieira BA, Cabral LM ACS Omega. April 1, 2026

具有改善体内暴露和卵巢癌疗效的代谢稳定 Apelin 受体拮抗剂的设计、合成及药理学评价

Design, Synthesis, and Pharmacological Evaluation of Metabolically Stable Apelin Receptor Antagonists with Improved In Vivo Exposure and Efficacy in Ovarian Cancer

Elsheikh MS, Bist G, Kim S, Huang RY, Ruszaj D, Angevine D, Duminuco A, You Y, Woo S Journal of Medicinal Chemistry. January 29, 2026

三氯苯达唑稳定性综合研究：降解产物的强制降解与计算机模拟毒性

Integrative Study on Triclabendazole Stability: Forced Degradation and In Silico Toxicity Prediction of Degradation Products

Pimpre K., Chaganti S., Khemchandani R., Pilli P., Kommalapati H., Samanthula G.Biomedical Chromatography. 2026 40:2 Article Number e70331

双酚类似物对人体有机阴离子转运体 4（OAT4）活性的抑制作用

Inhibition of human organic anion transporter 4 (OAT4) activity by bisphenol analogues

Le Mentec H., Malnoë D., Le Vée M., Fardel O. Environmental Pollution. 2026 390 Article Number 127540

新精神活性物质（NPS）左旋-4-甲基甲基苯丙胺（4-Mmph，4-MeTMP，CAS 号：467468-40-2）的 ADME 特征：基于整合计算机模拟方法预测吸收、分布、代谢与排泄参数，用于临床及法医

The ADME profile of threo-4-methylmethylphenidate (4-Mmph, 4-MeTMP, CAS: 467468-40-2) as new psychoactive substance (NPS): Prediction of absorption, distribution, metabolism and excretion parameters using integrated in silico approach for clinical and forensic purposes

Niżnik Ł, Jurowski K. Chemico-Biological Interactions 2026 424 Article Number 111861

基于描述符优先的 ADMET 预测方法——PolarisHub 抗病毒挑战赛

Descriptor-First Approach for ADMET Prediction in the PolarisHub Antiviral Challenge

Chupakhin V., DiBella J. Journal of chemical information and modeling. 2026 66:1 (406-412)

首次全面解析 ACP-105（CAS: 1048998-11-3）的多维 ADME 特征：一种新型非甾体选择性雄激素受体调节剂在体育兴奋剂中的应用——面向临床与法庭毒理学需求的整合性计算机毒理学研究

First multifaceted ADME profile of ACP-105 (CAS: 1048998-11-3): a novel non-steroidal selective androgen receptor modulator used as doping in sports—integrative in silico toxicological studies for clinical and forensic toxicology purposes

Fijałkowska O., Jurowski K. Archives of Toxicology. 2025 99:12 (5047-5063)

利用计算机模拟工具预测化学物质的雌激素受体活性以评估内分泌干扰效应

Exploring in silico tools to predict estrogen receptor activity of chemicals for the assessment of endocrine disruption

Akyianu G., Kneuer C., Choi J. Computational Toxicology. 2025 36 Article Number 100379

速释固体口服制剂生物等效性豁免专著：恩格列净

Biowaiver monograph for immediate-release solid oral dosage forms: Empagliflozin

Negoya R., Tsueoka M., Sun X., Nishida S., Abrahamsson B., Charoo N.A., Cristofoletti R., Langguth P., Mehta M., Parr A., Polli J.E., Shah V.P., Dressman J., Kambayashi A. Journal of Pharmaceutical Sciences. 2025 114:12 Article Number 104023

强制亚硝化作为沙坦类药物与氢氯噻嗪复方制剂中 N-亚硝胺类物质相关杂质前瞻性风险评估的工具

Forced Nitrosation as a Tool for Proactive N-Nitrosamine Drug Substance Related Impurities Risk Assessment in Sartans Co-Formulated with Hydrochlorothiazide

Patel R., Solanki R., Patel C. Journal of Pharmaceutical Innovation. 2025 20:6 Article Number 254

预测软件在微囊藻毒素毒性评估中的适用性比较分析

Comparative analysis of the applicability of prediction software to microcystin toxicity evaluation

da Silva C.G., Viana-Niero C., Duque M.D., Nordi C.S.F. Toxicon. 2025 268 Article Number 108620

MDPHiP，意大利中毒病例相关的合成卡西酮：临床前体内研究、类似物比较及计算机模拟方法

MDPHiP, the Synthetic Cathinone Associated to Intoxication Cases in Italy: Preclinical In Vivo Study, Comparison with Analogues and In Silico Approach

Bassi M. Emerging Trends in Drugs, Addictions, and Health. 2025 5 Article Number 100193

BZP（苄基哌嗪）的 ADME 特性谱——首次采用多种计算机模拟方法，全面预测对临床毒理学和法医工作具有重要意义的 ADME 特性（吸收、分布、代谢和排泄）

ADME profile of BZP (benzylpiperazine) - first application of multi-in silico approach methodology for comprehensive prediction of ADME profile (absorption, distribution, metabolism and excretion) important for clinical toxicology and forensic purposes

Jurowski K., Kobylarz D., Noga M. Chemico-Biological Interactions. 2025 421 Article Number 111775

Novichok降解产物的环境归宿：应用计算机模拟方法预测水解与生物降解

The environmental fate of Novichok degradation products: application of in silico methods for the prediction of hydrolysis and biodegradation

Noga M., Jurowski K., Kuca K., Nepovimová E. Environment International. 2025 205 Article Number 109873

氯巴占与司替戊醇联合用药治疗 Dravet 综合征的生理药代动力学PBPK模型研究

Physiologically Based Pharmacokinetic Modeling of Clobazam and Stiripentol Co-Therapy in Dravet Syndrome

Eltanameli B., Al Sahlawi S., Cristofoletti R. Journal of Personalized Medicine. 2025 15:11 Article Number 549

利用大量环境化合物计算 TK 等价性的框架

A framework for computing TK-equivalence using a large number of environmental compounds

Kalra P., Lawless M., Bachorz R.A. Toxicology Letters. 2025 411 Supplement (S80-)

姜黄素类化合物与姜黄酮的体外与计算机模拟评估：幼虫利什曼原虫精氨酸酶新型抑制剂

In Vitro and In Silico Assessments of Curcuminoids and Turmerones from Curcuma longa as Novel Inhibitors of Leishmania infantum Arginase

Spíndola F.F.S., Pinheiro A.S., Mpalantinos M.A., Silva J.R.A., Neto W.S.M.F., Conceição R.A., Barreto E.M., Abrahim-Vieira B.A., Rodrigues C.R., Souza A.M.T., Nico D., Amaral A.C.F., Garcia A.R., Rodrigues I.A. Pharmaceuticals. 2025 18:6 Article Number 851

探索人工智能在增强传统抗癌药物开发中的潜力

Exploring Artificial Intelligence’s Potential to Enhance Conventional Anticancer Drug Development

Bobolea SS, Hinoveanu MI, Dimitriu A, Brașoveanu MA, Iliescu CN, Dinu-Pîrvu CE, Ghica MV, Anuța V, Popa L, Prisada RM Drug Development Research. November 3, 2025

模拟他莫昔芬与雌二醇的药代动力学相容性：来自激素反应性乳腺癌 PBPK 模型的见解

Simulated Pharmacokinetic Compatibility of Tamoxifen and Estradiol: Insights from a PBPK Model in Hormone-Responsive Breast Cancer

Gomes B, Vale N Targets. October 29, 2025

大鼠经肺给药后[14C]-2,4,4′-三氯联苯（PCB28）的全身分布与代谢

Whole-Body Disposition and Metabolism of [14C]-2,4,4′-Trichlorobiphenyl (PCB28) Following Lung Administration in Rats

Adamu Y, Brandon NM, Adamcakova-Dodd A, Wang H, Thorne PS Environmental Science & Technology. October 23, 2025

这个“碱”不是碱？关于水相离子化的常见误解可能阻碍药物发现与开发

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

Fraczkiewicz R Journal of Medicinal Chemistry. October 1, 2025

EuroSAMPL1 pKa 盲测与可复现研究数据管理挑战

The EuroSAMPL1 pKa Blind Prediction and Reproducible Research Data Management Challenge

Tielker N, Lim M, Kibies P, Gretz J, Hein-Janke B, Chodun C, Mata RA, Czodrowski P, Kast SM Physical Chemistry Chemical Physics. September 2, 2025

采用ADMET Predictor软件发表的部分参考文献汇总 （2025年1-7月）

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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