A WEB INTERFACE FOR SCORING IN COMPUTATIONAL DRUG DESIGN

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 使用计算工具识别与生物受体紧密结合的分子仍然是一个重大挑战。问题的核心是缺乏足够准确的评分功能。这些功能用于对通过分子对接产生的受体-配体复合物进行排序。在过去的二十年中，大量的努力已经投入到获得评分功能。但这些功能仍然是众所周知的系统依赖性。我们正在构建一个Web界面，使世界各地的用户能够创建自己的评分功能，并采用他们定制的评分功能，在他们的药物发现工作中对他们的受体-配体复合物进行评分和排名。然而，后一部分需要大量的计算资源。我们希望TeraGrid将提供执行评分所需的计算骨干，以支持世界各地科学家的药物发现工作。我们现在正致力于将我们的Web评分界面连接到TeraGrid，这最初的30，000小时对于这项任务至关重要。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The identification of molecules that tightly bind to a biological receptor using computational tools remains a significant challenge. At the heart of the problem is the lack of sufficiently accurate scoring functions. These functions are used to rank receptor-ligand complexes generated through molecular docking. Significant effort over the past two decades has been invested in deriving scoring functions. But these functions remain notoriously system dependent. We are constructing a Web interface to empower users all over the World to create their own scoring function and employ their custom-made scoring function to score and rank their receptor-ligand complexes in their drug discovery efforts. However, this latter part requires significant amount of computational resources. We hope that the TeraGrid will provide the computational backbone required to perform the scoring to enable drug discovery efforts of scientists around the World. We are now working towards linking our Web Scoring Interface to the TeraGrid and these initial 30,000 hours will be essential for this task.