Program Description: |
DOCK addresses the problem of "docking" molecules to each other. It
explores ways in which two molecules, such as a drug and an enzyme
or protein receptor, might fit, i.e., bind, together.
DOCK generates many possible orientations (and conformations) of a
putative ligand within a user-selected region of a receptor
structure. These orientations may be scored using several schemes
designed to measure steric and/or chemical complementarity of
the receptor-ligand complex. These scores may be used to evaluate
likely orientations of a single ligand, or to rank molecules from a
database.
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