Ultrafast protein structure-based virtual screening with Panther
作者： Sanna P. Niinivehmas , Kari Salokas , Sakari Lätti , Hannu Raunio , Olli T. Pentikäinen
DOI: 10.1007/S10822-015-9870-3
关键词:
摘要: Molecular docking is by far the most common method used in protein structure-based virtual screening. This paper presents Panther, a novel ultrafast multipurpose tool. In simple shape-electrostatic model of ligand-binding area created utilizing crystal structure. The features possible ligands are then compared to using similarity search algorithm. On average, one ligand can be processed few minutes classical methods, whereas Panther processing takes <1 s. presented protocol several applications, such as speeding up early phases drug discovery projects, reducing number failures clinical phase development process, and estimating environmental toxicity chemicals. Panther-code available our web pages (http://www.jyu.fi/panther) free charge after registration.
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