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|Title:||Hotspot Identification on Protein Surfaces Using Probe-Based MD Simulations: Successes and Challenges|
|Keywords:||Binding site identification|
Structure-based drug design
|Citation:||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.|
|Appears in Collections:||Fulltext Publications|
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