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 感兴趣的计算机图形程序，以显示结构和 信息，精化过程，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DOCK和COMBIDOCK。 我们现在可以将有机合成 (UC_SELECT，UC_REACT）。 这些方案， 在基于WEB包装器中，使用有机转换生成 从特定的起点开始生产大系列产品。 的试剂 然后可以使用我们的CombiDOCK筛选和/或得到的化合物 软件 DOCK程序套件具有广泛的应用， 酶系统，核酸，以及一般来说，涉及 该程序的当前版本使用 评估拟定结合的AMBER分子间势能函数 几何学 DOCK是为了提出新的先导化合物而开发的。 它 已经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 It has been successful in this goal in a wide variety of systems, including recent, unpublished work identifying novel inhibitors of the HIV reverse transcriptase and HIV integrase.