Evaluation of docking performance: Comparison of Surflex-Dock with five docking algorithms using the Johnson & Johnson data set

COMP 336

Tamsin E. Mansley, tmansley@tripos.com, Jennifer K Shepphird, jshepphi@tripos.com, and Lei Wang, lwang@tripos.com. Tripos Informatics Research Center, 1699 S. Hanley Rd., St. Louis, MO 63144
We present a validation study for Surflex-Dock using the protocol and dataset of 69 proteins in 14 target families previously published by Kontoyianni et al (J. Med. Chem. 2004, 47, 558-565). The results are compared with the original observations from the paper and a comparison drawn between Surflex-Dock and the original five docking tools (FlexX, DOCK, GOLD, LigandFit, Glide) in terms of docking accuracy and scoring function reliability.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 21, 2007 BCEC -- Ballroom Foyer, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Sci-Mix

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007