DOCKING SUPPORT IN CHIMERA

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。该项目的目标是使Chimera成为一个很好的平台，用于准备对接程序的输入和查看/分析此类程序的输出，尤其是加州大学旧金山分校的对接程序，但其实施方式不会排除对其他对接程序的使用。输入准备可以包括目标受体的以下步骤中的任何或所有步骤：-删除大量溶剂-修剪交替位置-将硒亚胺改变为蛋氨酸-添加氢-添加电荷-补偿结构的缺失区域-写入Mol2格式的输入输出查看和分析包括以下能力：-在目标受体的上下文中显示配基-基于分数或次分数对配基进行分类-基于与受体形成的氢键的过滤-修剪配基列表并保存修剪后的列表输入准备工具(Dock Prep)上的全部信息可以有关查看/分析工具(查看/分析工具)的完整信息，请访问：http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/dockprep/dockprep.html

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. This project's goal is to make Chimera a good platform for preparing input for docking programs and for viewing/analyzing the output of such programs, most particularly UCSF DOCK but implemented in such a way as to not preclude use for other docking programs. Input preparation can include any or all of the following steps for a target receptor: - deleting bulk solvent - pruning alternate locations - changing selenomethinine to methionine - adding hydrogens - adding charges - compensating for missing areas of structure - writing Mol2-format input Output viewing and analysis includes the following abilities: - showing ligands in the context of the target receptor - sorting ligands based on score or subscore - filtering based on hydrogen bonds formed with the receptor - pruning the list of ligands and saving a pruned list Full information on the input-preparation tool (Dock Prep) can be found at: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/dockprep/dockprep.html Full information on the viewing/analysis tool (ViewDock) can be found at: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/viewdock/viewdoc