Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges

被引：0
|
作者：
Lorenzo Casbarra
Piero Procacci
机构：
[1] University of Florence,
[2] Department of Chemistry,undefined
来源：
Journal of Computer-Aided Molecular Design | 2021年 / 35卷
关键词：
SAMPL7; Binding free energy; Non-equilibrium; Crooks theorem; Fast switching; Hamiltonian replica exchange; HREX; Solute tempering; Torsional tempering;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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 docking screening campaigns in drug discovery projects.
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页码：721 / 729
页数：8
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