软件包：autodock（4.2.6-8）

analysis of ligand binding to protein structure

AutoDock is a prime representative of the programs addressing the simulation of the docking of fairly small chemical ligands to rather big protein receptors. Earlier versions had all flexibility in the ligands while the protein was kept rather ridgid. This latest version 4 also allows for a flexibility of selected sidechains of surface residues, i.e., takes the rotamers into account.

The AutoDock program performs the docking of the ligand to a set of grids describing the target protein. AutoGrid pre-calculates these grids.

标签: 领域: 生物学, 结构生物学, 实做语言: implemented-in::c, interface::commandline, 角色: 程序, 范围: 实用程序, Purpose: use::analysing, works-with-format::TODO, 处理: 3D 模型, 需要一个额外的标签

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