Target fishing

One example for such a target fishing approach is the study by Rollinger et al. [150]. 

IC5o = 3.2p,M, Figure 5.11) and rutamarin (13, CB2 Ki = 7.4pM, Figure 5.11) showed the highest in vitro potency. The study showed that the concept of in silico target fishing can support the research of pharmacognosists. 

Rognan, D. 2010. Structure-based approaches to target fishing and ligand profiling. Mol. Inf 29 176-187. 

Rollinger, J. M., Schuster, D., Danzl, B., et al. 2009. In silica target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens. Planta Med. 75 195-20. ... 

Nettles JH, Jenkins JL, Bender A, et al. Bridging chemical and biological space Target Fishing using 2D and 3D molecular descriptors. J Med Chem 2006 49 6802-6810. 

The identification of inhibitors with previously undescribed bioactivities in natural extracts exclusively by in vitro or in vivo approaches is a complex and expensive process [114-117, 127, 129-135, 138-140, 144], The use of in siUco approaches can significantly increase this identification of natural extracts. There are successful examples of newly identified DPP-IV inhibitors of natural origin that have been found using either VS workflows [99,120] or target fishing [119] or sequence similarity tools [126, 141, 142],... 

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