A WEB INTERFACE FOR SCORING IN COMPUTATIONAL DRUG DESIGN

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 使用计算机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。这些函数用于对通过分子对接产生的受体-配体复合体进行排序。在过去的二十年里，在推导得分函数方面投入了大量的努力。但众所周知，这些功能仍然依赖于系统。我们正在构建一个网络界面，使世界各地的用户能够创建他们自己的评分功能，并使用他们定制的评分功能来对他们的受体-配体复合体在他们的药物发现工作中进行评分和排名。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努力。我们现在正在努力将我们的网络评分界面与TeraGrid联系起来，这最初的30,000个小时将是这项任务的关键。

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.