Hit identification and hit-to-lead optimization are key steps of the early drug discovery program. Starting from the X-ray crystal structure of the human monoacylglycerol lipase (hMAGL), we herein describe the computational and experimental procedures that we applied for identifying and optimizing a new active inhibitor of this target enzyme. A receptor-based virtual screening method is reported in details, together with enzymatic assays and a first round of hit optimization.
CITATION STYLE
Granchi, C., Rizzolio, F., Caligiuri, I., Macchia, M., Martinelli, A., Minutolo, F., & Tuccinardi, T. (2018). Rational development of MAGL inhibitors. In Methods in Molecular Biology (Vol. 1824, pp. 335–346). Humana Press Inc. https://doi.org/10.1007/978-1-4939-8630-9_20
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