FRED pose prediction and virtual screening accuracy

M McGann - Journal of chemical information and modeling, 2011 - ACS Publications
M McGann
Journal of chemical information and modeling, 2011ACS Publications
Results of a previous docking study are reanalyzed and extended to include results from the
docking program FRED and a detailed statistical analysis of both structure reproduction and
virtual screening results. FRED is run both in a traditional docking mode and in a hybrid
mode that makes use of the structure of a bound ligand in addition to the protein structure to
screen molecules. This analysis shows that most docking programs are effective overall but
highly inconsistent, tending to do well on one system and poorly on the next. Comparing …
Results of a previous docking study are reanalyzed and extended to include results from the docking program FRED and a detailed statistical analysis of both structure reproduction and virtual screening results. FRED is run both in a traditional docking mode and in a hybrid mode that makes use of the structure of a bound ligand in addition to the protein structure to screen molecules. This analysis shows that most docking programs are effective overall but highly inconsistent, tending to do well on one system and poorly on the next. Comparing methods, the difference in mean performance on DUD is found to be statistically significant (95% confidence) 61% of the time when using a global enrichment metric (AUC). Early enrichment metrics are found to have relatively poor statistical power, with 0.5% early enrichment only able to distinguish methods to 95% confidence 14% of the time.
ACS Publications
以上显示的是最相近的搜索结果。 查看全部搜索结果