This chapter describes two powerful 3D ligand-based shape similarity and scoring methods called ROCS and EON, their basic operation and selected validation data. The steps required to prepare a database of molecules for successful use with ROCS and EON are described and selected examples of their application in prospective lead discovery experiments are summarized.
CITATION STYLE
Hawkins, P. C. D., & Stahl, G. (2018). Ligand-based methods in GPCR computer-aided drug design. In Methods in Molecular Biology (Vol. 1705, pp. 365–374). Humana Press Inc. https://doi.org/10.1007/978-1-4939-7465-8_18
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