DOCKING SUPPORT IN CHIMERA

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。 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。 对于靶受体，输入准备可以包括以下步骤中的任何一个或所有步骤： -删除散装溶剂 -删除离子 -修剪备用位置 -将硒蛋氨酸改为蛋氨酸 -添加氢气 -增加收费 -弥补结构缺失的区域 -写入Mol2格式输入 输出查看和分析包括以下功能： -在靶受体的背景下显示配体 -根据分数或子分数对配体进行排序 -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 有关输入准备工具(码头准备)的完整信息，请访问：http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/dockprep/dockprep.html 有关查看/分析工具(ViewDock)的完整信息，请访问：http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/viewdock/viewdock.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 - deleting ions - 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/viewdock.html