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Machine Learning Model-Aided High-Throughput Virtual Screening of Novel Energetic Materials Based on 8-Nitro-2,6-Dihydrotetrazolo[1,5-c]Pyrimidin-5(3H)-One Derivatives 基于8-硝基-2,6-二氢-1,5-吡咯并[1,5-c]嘧啶-5(3H)-酮衍生物的机器学习模型辅助高通量虚拟筛选新型含能材料 Yang, Jing; Hao, Menglu; Zhang, Luyang; Li, Zhaohao; Ji, Rui; Li, Zhongyang; Li, Minbei; Guan, Junxia; Jia, Junfang; Yu, Wenhan; Shi, Yuhao 分享 收藏
Nano-TiO2 Catalyst-Based Method Development to Synthesize Pyrano-Chromenes Targeting TFF3 in Breast Cancer 基于纳米TiO2催化剂的方法开发，用于合成靶向乳腺癌中TFF3的吡喃-色烯类目标化合物 Dukanya, Dukanya; Sivakumar, Rashmi; Beeraka, Narasimha M.; Keerthy, Hosadurga Kumar; Venkatesha, Keerthikumara; Basappa, Shreeja; Nikolenko, Vladimir N.; Rangappa, Kanchugarakoppal S.; Bender, Andreas; Basappa, Basappa 分享 收藏
Design, Synthesis, and Anticancer Evaluation of Novel Coumarin-1,3,4-Thiadiazole-Chalcone Hybrids as Dual EGFR/VEGFR2 Inhibitors: Molecular Docking, DFT, and ADMET Studies 新型香豆素-1,3,4-噻二唑-查尔酮杂合物的设计、合成及抗肿瘤评价：作为EGFR/VEGFR2双重抑制剂的分子对接、DFT和ADMET研究 Pathak, Dushyant V.; Maheta, Jay B.; Lakhnotra, Darshna K.; Bhola, Yogesh O.; Modi, Hetali A.; Suradiya, Pooja D.; Chhag, Darshit B.; Mahida, Anil K.; Jadav, Ghanshyam L. 分享 收藏
Triazole-Linked Pyridine-Oxadiazole-Thiol Hybrids as Dual α-Amylase and α-Glucosidase Inhibitors: Synthesis, DFT Analysis, Enzyme Kinetics, and In Silico Studies 帕拉梅什, C.; 达尔马帕, R.N.; 希万南朱, N.S.; 古因, M.; 夏尔马, A.; 苏巴, P.B. 三唑连接的吡啶-恶二唑-硫醇杂化物作为双α-淀粉酶和α-葡萄糖苷酶抑制剂：合成、DFT分析、酶动力学和计算机模拟研究。多环芳香族化合物. 2026, 待发表. [谷歌学术] [CrossRef] Paramesh, Chandrapriya; Dharmappa, Rekha N.; Shivananju, Nanjunda Swamy; Guin, Mridula; Sharma, Anjali; Shubha, Priya Babu 分享 收藏
Design, Synthesis, Molecular Modeling, and Evaluation of Larvicidal Efficacy of Novel Dihydropyrano[2,3-c]Pyrazole Derivatives Against Culex pipiens L. larvae (Diptera: Culicidae) 新型二氢吡喃[2,3-c]吡唑衍生物的设计、合成、分子建模及其对库蚊（双翅目：蚊科）幼虫的杀幼虫活性评价 Abubshait, Samar A.; El-Naggar, Abeer M.; Farag, Shaimaa M.; Salem, Hend H. A.; Hassan, A. M. A. 分享 收藏
Synthesis, Nanoformulation, Molecular Modeling, and Anticancer Studies of 1,2,3-Triazole/Oxo-2-Thioxo-Thiazolidine Hybrids Using NF-κB and p-AMPK Pathways 1,2,3-三唑/氧-2-硫代-噻唑烷二酮杂合物的合成、纳米制剂、分子建模及通过NF-κB和p-AMPK通路进行的抗肿瘤研究 Labib, Gorgina M. H.; Rabee, Ahmed R.; Hagar, Mohamed; Metwali, Somia; El-Salamouni, Noha S.; Youssef, Mariam H.; El Sawy, Maged A.; Helmy, Maged W.; Abd Al Moaty, Mohamed N. 分享 收藏
From ML300 to Novel Non-covalent Inhibitors of SARS-CoV-2 Main Protease via Evolutionary De Novo Design, Virtual Screening, Molecular Dynamics, and Retrosynthetic Strategies 从ML300到SARS-CoV-2主蛋白酶新型非共价抑制剂的进化从头设计、虚拟筛选、分子动力学和逆向合成策略 Geleverya, Anna; Kyrychenko, Alexander; Ivanov, Volodymyr V.; Yevsieieva, Larysa V.; Fetyukhin, Volodymyr; Kovalenko, Sergiy M.; Kalugin, Oleg N. 分享 收藏
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