Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges.
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ABSTRACT:
SUBMITTER: Casbarra L
PROVIDER: S-EPMC8141411 | biostudies-literature | 2021 Jun
REPOSITORIES: biostudies-literature
Publications
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges.
Casbarra Lorenzo L Procacci Piero P
Journal of computer-aided molecular design 20210524 6
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 instances expensive molecular dynamics or quantum chemistry techniques, with an extremely favorable benefit-cost ratio. Some interesting features of Autodock4 predictions are revealed, yielding valuable hints on the overall reliability of docki ...[more]
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