通过计算机寻找特定配体的结合模式或对接分数时往往十分琐屑,1-Click Docking是一个理想的在线解决方案。它可以简单帮你深入了解配体如何与靶标结合,以及它在结合位点形成的关键相互作用。 网站地址: https://mcule.com/apps/1-click-docking/ 操作演示① 进入网址,通过邮箱进行账号的注册 (免费账号目前一个月可进行5...
https://mcule.com/apps/1-click-docking/ 操作演示① 进入网址,通过邮箱进行账号的注册 (免费账号目前一个月可进行50次对接,应该已经够用了) ②绘制配体: 1.可以手绘: 2.我们这还是用第二个选项输入编号吧: 首先,在pubchem搜索配体名称并复制SMILES: 然后,在1-click中粘贴并绘制配体 ②绘制受体: 1.可以直接...
1-Click Dockingis an ideal solution to start with. It typically gives you good insights about how your ligand can bind to the target: what critical interactions it forms at the binding site. One step forward is to use theDocking (Vina)filter and dock multiple ligands into a single target....
In doing so, in silico design of potential AIs candidates fully satisfying the Lipinski's "rule of five" was performed using the concept of click chemistry. Complexes of these drug-like molecules with the enzyme were then simulated by molecular docking and optimized by semiempirical quantum ...
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Click-chemistry-inspired synthesis of new series of 1,2,3-triazole fused chromene with glucose triazole conjugates: Antibacterial activity assessment with molecular docking evaluation Author links open overlay panelMohammed Ansar Ahemad a, Arpita Patra a, Lipsarani Muduli a, Sabita Nayak a, Seetaram...
1-CLICK DOCKING 在线工具 本文介绍了一款在线分子对接工具:1-CLICK DOCKING 蛋白质(酶)和核酸或小分子相互作用形成超分子复合物的能力在蛋白质的动力学中起着重要的作用,这可能增强或抑制其生物学功能。小分子在靶蛋白结合口袋中的行为可以通过分子对接来描述,该方法旨在识别蛋白质结合袋中配体的正确结合模式,并预测...
Click Synthesis of 1,2,3‐Triazoles‐Linked 1,2,4‐Triazino[5,6‐b]indole, Antibacterial Activities and Molecular Docking Studiesdoi:10.1002/slct.202000266Keivanloo, AliSepehri, SaghiBakherad, MohammadEskandari, MahboobeChemistrySelect
Benzoxazepines123-TriazolesAnticancer agentsIn vitro bioassayDocking studyMedicinal Chemistry Research - A series of novel 1,2,3-triazole-benzoxazepine hybrid molecules were synthesized and evaluated for their anticancer properties against four cancer cell lines (Caco-2,......
Click Chemistry Inspired Design, Synthesis and Molecular Docking Studies of Coumarin, Quinolinone Linked 1,2,3‐Triazoles as Promising Anti‐Microbial Agentsdoi:10.1002/slct.201800319Anti-microbialClick ChemistryCoumarinMolecular Modeling StudyQuinolinone...