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The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid-based docking methods. The force field is based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding. It also incorporates a charge-based method for evaluation of desolvation designed to use a typical set of atom types. The method has been calibrated on a set of 188 diverse protein-ligand complexes of known structure and binding energy, and tested on a set of 100 complexes of ligands with retroviral proteases. The force field shows improvement in redocking simulations over the previous AutoDock3 force field.
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Ruth Huey
Garrett M. Morris
Arthur J. Olson
Journal of Computational Chemistry
Scripps Research Institute
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Huey et al. (Thu,) studied this question.
www.synapsesocial.com/papers/69d6cfacfca0359822aa89e8 — DOI: https://doi.org/10.1002/jcc.20634