BDT：一款易于使用的前端应用程序，用于通过AutoDock实现大规模对接任务和复杂对接策略的自动化。
BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock.
作者信息
Vaqué Montserrat, Arola Anna, Aliagas Carles, Pujadas Gerard
机构信息
Departament de Bioquímica i Biotecnologia, C/Marcel.lí Domingo, s/n Av. Països Catalans, 26 Campus de Sant Pere Sescelades, Universitat Rovira i Virgili, Tarragona 43007, Catalonia, Spain.
出版信息
Bioinformatics. 2006 Jul 15;22(14):1803-4. doi: 10.1093/bioinformatics/btl197. Epub 2006 May 23.
MOTIVATION
AutoGrid/AutoDock is one of the most popular software packages for docking, but its automation is not trivial for tasks such as (1) the virtual screening of a library of ligands against a set of possible receptors; (2) the use of receptor flexibility and (3) making a blind-docking experiment with the whole receptor surface. This is an obstacle for research teams in the fields of Chemistry and the Life Sciences who are interested in conducting this kind of experiment but do not have enough programming skills. To overcome these limitations, we have designed BDT, an easy-to-use graphic interface for AutoGrid/AutoDock.
AVAILABILITY
BDT is available for free, upon request, for non-commercial research.
动机
AutoGrid/AutoDock是最受欢迎的对接软件包之一，但其自动化对于诸如（1）针对一组可能的受体对配体库进行虚拟筛选；（2）利用受体灵活性以及（3）对整个受体表面进行盲对接实验等任务而言并非易事。对于化学和生命科学领域中有意进行此类实验但编程技能不足的研究团队来说，这是一个障碍。为克服这些限制，我们设计了BDT，这是一个易于使用的AutoGrid/AutoDock图形界面。
可用性
BDT可应要求免费用于非商业研究。
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