DOCK
3.8 is written in Fortran (and some C); it is an update of DOCK 3.7 with
many improved features. It uses new Flexibase/DB2
files found on ZINC.
If you use DOCK3.8, please cite the following paper: Coleman,
Carchia, Sterling, Irwin and Shoichet. PLOS ONE 2013.
Highlights of
new features:
- New mol2
output with full atom typing and bond information
- Improved
sampling algorithm with better control of sampling
- Multiple
ligand pose output
- Decreased
memory usage
- Improved
hydroxyl sampling
- Per atom
scoring function breakdowns
- Removed
clashed conformation generation
Why Use
DOCK?
