STRUCTURE BASED DESIGN: INHIBITOR OF HIV RT

我的团队专注于基于结构的配体设计方法。我们是 对计算机图形学例程感兴趣，以显示结构和 信息、改进程序、交互能量最小化 具有最先进的潜在功能，以及药物设计工具，如 作为船坞和船队。我们现在可以将有机合成 (UC_SELECT、UC_REACT)和计算搜索。这些节目， 在基于Web的包装器中，使用有机转换来生成 从指定的起始点开始的大系列产品。试剂盒 和/或生成的化合物可以使用我们的CombiDOCK进行筛选 软件。Dock套装程序具有广泛的应用范围 酶系统，核酸，以及，总的来说，涉及的问题 分子识别。该程序的当前版本使用 琥珀分子间势函数用于评估所提出的结合 几何图形。开发DOCK是为了提出新的先导化合物。它 在各种各样的系统中成功地实现了这一目标， 包括最近未发表的工作，确定了新的抑制剂 HIV逆转录酶和HIV整合酶。

My group focuses on structure-based ligand design methods. We are interested in computer graphics routines to display structures and information, refinement procedures, interactive energy minimization with state-of-the-art potential functions, and drug design tools such as DOCK and COMBIDOCK. We can now couple organic synthesis (UC_SELECT, UC_REACT) with computational searching. These programs, in a WEB-based wrapper, use organic transformations to generate a large family of products from specified starting points. The reagents and/or resulting compounds can then be screened using our CombiDOCK software. The DOCK suite of programs has wide-ranging applications to enzyme systems, nucleic acids, and, in general, problems involving molecular recognition.The current version of the program uses the AMBER intermolecular potential functions to evaluate proposed binding geometries. DOCK was developed to propose novel lead compounds. It has been successful in this goal in a wide variety of systems, including recent, unpublished work identifying novel inhibitors of the HIV reverse transcriptase and HIV integrase.