The Vinaya School is a school of Buddhism in China, of which the main object was the study, the propagation and the observance of the Vinaya rules. Its basic scripture was the Four-division-vinaya(or the Dharmaguptaka...The Vinaya School is a school of Buddhism in China, of which the main object was the study, the propagation and the observance of the Vinaya rules. Its basic scripture was the Four-division-vinaya(or the Dharmaguptaka-vinaya Sifenlü 四分律), one of the five classes of the Vinaya works, and so it was also known as the School of the Four-division-vinaya.展开更多
先导化合物发现是创新药物研发的最重要环节之一。针对目前海量功能不明确的小分子化合物,本文构建了一个用来实现快速发现先导化合物,有效降低药物研发成本的计算机辅助药物筛选平台。该平台采用分布式架构思想,集成了Auto Dock Vina...先导化合物发现是创新药物研发的最重要环节之一。针对目前海量功能不明确的小分子化合物,本文构建了一个用来实现快速发现先导化合物,有效降低药物研发成本的计算机辅助药物筛选平台。该平台采用分布式架构思想,集成了Auto Dock Vina和多个小分子库,具有数据安全、计算与存储的负载均衡以及实时监控的特点。应用平台进行先导化合物筛选,在较短时间发现了有针对性的活性小分子化合物,命中率高,大大缩短先导化合物发现周期。该平台具有很好的实用性和良好的扩展性。展开更多
靶标确证是老药新用、药物毒副作用研究的关键。基于分子对接方法 Auto Dock Vina和内部构建的疾病靶标数据库,采用分布式架构,构建了反向虚拟筛选平台。应用该平台对药物吡斯的明进行靶标确证,最终成功找到其靶标乙酰胆碱酯酶,验证了...靶标确证是老药新用、药物毒副作用研究的关键。基于分子对接方法 Auto Dock Vina和内部构建的疾病靶标数据库,采用分布式架构,构建了反向虚拟筛选平台。应用该平台对药物吡斯的明进行靶标确证,最终成功找到其靶标乙酰胆碱酯酶,验证了平台的实用性和准确性。展开更多
Ulcer is one of the life threatening diseases. It is an open sore on an external or internal surface of the body caused by a break in the skin or mucous membrane which fails to heal. In this work, specific ligands tha...Ulcer is one of the life threatening diseases. It is an open sore on an external or internal surface of the body caused by a break in the skin or mucous membrane which fails to heal. In this work, specific ligands that are suitable for ulcer have been studied computationally. Docking of the triterpenoids of Lonchocarpus cyanescens with target proteins of PDB codes 1AFC, 1AXM and 2AXM were performed using AutoDock Vina and Pymol for docking and post-docking analysis, respectively. In this study, the triterpenoid ligands with binding affinity/inhibitory constants -7.2/5.21, -6.5/16.99 and -6.2/28.20 for OH, and -6.7/12.12, -6.3/23.82 and -6.1/33.40 for OCH3 were compared with the standard ligands. Our study indicates that the results corresponding to triterpenoid ligands are close to standard ligands.展开更多
文摘The Vinaya School is a school of Buddhism in China, of which the main object was the study, the propagation and the observance of the Vinaya rules. Its basic scripture was the Four-division-vinaya(or the Dharmaguptaka-vinaya Sifenlü 四分律), one of the five classes of the Vinaya works, and so it was also known as the School of the Four-division-vinaya.
文摘先导化合物发现是创新药物研发的最重要环节之一。针对目前海量功能不明确的小分子化合物,本文构建了一个用来实现快速发现先导化合物,有效降低药物研发成本的计算机辅助药物筛选平台。该平台采用分布式架构思想,集成了Auto Dock Vina和多个小分子库,具有数据安全、计算与存储的负载均衡以及实时监控的特点。应用平台进行先导化合物筛选,在较短时间发现了有针对性的活性小分子化合物,命中率高,大大缩短先导化合物发现周期。该平台具有很好的实用性和良好的扩展性。
文摘Ulcer is one of the life threatening diseases. It is an open sore on an external or internal surface of the body caused by a break in the skin or mucous membrane which fails to heal. In this work, specific ligands that are suitable for ulcer have been studied computationally. Docking of the triterpenoids of Lonchocarpus cyanescens with target proteins of PDB codes 1AFC, 1AXM and 2AXM were performed using AutoDock Vina and Pymol for docking and post-docking analysis, respectively. In this study, the triterpenoid ligands with binding affinity/inhibitory constants -7.2/5.21, -6.5/16.99 and -6.2/28.20 for OH, and -6.7/12.12, -6.3/23.82 and -6.1/33.40 for OCH3 were compared with the standard ligands. Our study indicates that the results corresponding to triterpenoid ligands are close to standard ligands.
