Ontology highlight
ABSTRACT:
SUBMITTER: Allen WJ
PROVIDER: S-EPMC3958141 | biostudies-literature | 2014 Feb
REPOSITORIES: biostudies-literature
Allen William J WJ Rizzo Robert C RC
Journal of chemical information and modeling 20140129 2
False negative docking outcomes for highly symmetric molecules are a barrier to the accurate evaluation of docking programs, scoring functions, and protocols. This work describes an implementation of a symmetry-corrected root-mean-square deviation (RMSD) method into the program DOCK based on the Hungarian algorithm for solving the minimum assignment problem, which dynamically assigns atom correspondence in molecules with symmetry. The algorithm adds only a trivial amount of computation time to t ...[more]