Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review.

Fu DY, Meiler J
J Chem Inf Model. 2018 58 (2): 225-233

PMID: 29286651 · DOI:10.1021/acs.jcim.7b00418

Incorporating experimental restraints is a powerful method of increasing accuracy in computational protein small molecule docking simulations. Different algorithms integrate distinct forms of biochemical data during the docking and/or scoring stages. These so-called hybrid methods make use of receptor-based information such as nuclear magnetic resonance (NMR) restraints or small molecule-based information such as structure-activity relationships (SARs). A third class of methods directly interrogates contacts between the protein receptor and the small molecule. This work reviews the current state of using such restraints in docking simulations, evaluates their feasibility across broad systems, and identifies potential areas of algorithm development.

MeSH Terms (10)

Algorithms Drug Design Drug Discovery Ligands Magnetic Resonance Spectroscopy Molecular Docking Simulation Proteins Small Molecule Libraries Structure-Activity Relationship User-Computer Interface

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