Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review

Tiejun Cheng, Qingliang Li, Zhigang Zhou, Yanli Wang, Stephen H. Bryant
2012 AAPS Journal  
Structure-based virtual screening (SBVS) has been widely applied in early-stage drug discovery. From a problem-centric perspective, we reviewed the recent advances and applications in SBVS with a special focus on docking-based virtual screening. We emphasized the researchers' practical efforts in real projects by understanding the ligand-target binding interactions as a premise. We also highlighted the recent progress in developing target-biased scoring functions by optimizing current generic
more » ... oring functions toward certain target classes, as well as in developing novel ones by means of machine learning techniques.
doi:10.1208/s12248-012-9322-0 pmid:22281989 pmcid:PMC3282008 fatcat:zc5f4ey6kzdulbwfyloavroaeq