ATTRACT和PTools：用于蛋白质-蛋白质对接的开源程序。

ATTRACT and PTools: open source programs for protein-protein docking.

作者信息

Schneider Sebastian, Saladin Adrien, Fiorucci Sébastien, Prévost Chantal, Zacharias Martin

机构信息

Physik-Department, Technische Universität München, Garching, Germany.

出版信息

Methods Mol Biol. 2012;819:221-32. doi: 10.1007/978-1-61779-465-0_15.

DOI:10.1007/978-1-61779-465-0_15

PMID:22183540

Abstract

The prediction of the structure of protein-protein complexes based on structures or structural models of isolated partners is of increasing importance for structural biology and bioinformatics. The ATTRACT program can be used to perform systematic docking searches based on docking energy minimization. It is part of the object-oriented PTools library written in Python and C++. The library contains various routines to manipulate protein structures, to prepare and perform docking searches as well as analyzing docking results. It also intended to facilitate further methodological developments in the area of macromolecular docking that can be easily integrated. Here, we describe the application of PTools to perform systematic docking searches and to analyze the results. In addition, the possibility to perform multi-component docking will also be presented.

摘要

基于分离的蛋白质伴侣的结构或结构模型来预测蛋白质-蛋白质复合物的结构，对于结构生物学和生物信息学而言，其重要性日益凸显。ATTRACT程序可用于基于对接能量最小化来进行系统的对接搜索。它是用Python和C++编写的面向对象的PTools库的一部分。该库包含各种用于操纵蛋白质结构、准备和执行对接搜索以及分析对接结果的例程。它还旨在促进大分子对接领域中易于整合的进一步方法学发展。在此，我们描述了PTools在进行系统对接搜索和分析结果方面的应用。此外，还将介绍进行多组分对接的可能性。