Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.11889/5845
Title: Hotspot Identification on Protein Surfaces Using Probe-Based MD Simulations: Successes and Challenges
Authors: Sayyed-Ahmad, Abdallah
Keywords: Binding site identification;Co-solvents;Hotspots;Probe-based;Structure-based drug design;Fragment-based
Issue Date: 1-Oct-2018
Source: Sayyed-Ahmad, A. (2018). Hotspot Identification on Protein Surfaces Using Probe-Based MD Simulations: Successes and Challenges. Current topics in medicinal chemistry, 18(27), 2278-2283.
Abstract: Molecular Dynamics (MD) based computational co-solvent mapping methods involve the generation of an ensemble of MD-sampled target protein conformations and using selected small molecule fragments to identify and characterize binding sites on the surface of a target protein. This approach incorporates atomic-level solvation effects and protein mobility. It has shown great promise in the identification of conventional competitive and allosteric binding sites. It is also currently emerging as a useful tool in the early stages of drug discovery. This review summarizes efforts as well as discusses some methodological advances and challenges in binding site identification process through these co-solvent mapping methods.
URI: http://hdl.handle.net/20.500.11889/5845
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