Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
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DOI: 10.1007/s10822-021-00388-4
Abstract: We systematically tested the Autodock4 docking program for absolute binding free energy predictions using the host-guest systems from the recent SAMPL6, SAMPL7 and SAMPL8 challenges. We found that Autodock4 behaves surprisingly well, outperforming in many… read more here.
Keywords: guest systems; binding free; sampl6 sampl7; host guest ... See more keywords