Hotspot Identification on Protein Surfaces Using Probe-Based MD Simulations: Successes and Challenges

Author(s): Abdallah Sayyed-Ahmad*.

Journal Name: Current Topics in Medicinal Chemistry

Volume 18 , Issue 27 , 2018

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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.

Keywords: Binding site identification, Co-solvents, fragment-based, Probe-based, Hotspots, Structure-based drug design.

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Article Details

Year: 2018
Page: [2278 - 2283]
Pages: 6
DOI: 10.2174/1568026619666181130120308
Price: $58

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