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Title: Hotspot identification on protein surfaces using probe-based MD simulations: Successes and challenges
Authors: Sayyed-Ahmad, Abdallah 
Keywords: Drugs - Design - Data processing;Hotspots (Astronomy);Probe-based;Binding site identification Co-solvents;Fragment-based
Issue Date: 2018
Publisher: Current Topics in Medicinal Chemistry
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.
DOI: 10.2174/1568026619666181130120308
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