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Evaluation of a Semi-Automated Workflow for Fragment Growing

Pirard, Bernard and Ertl, Peter (2014) Evaluation of a Semi-Automated Workflow for Fragment Growing. Journal of Chemical Information and Modeling, 55 (1). pp. 180-193. ISSN 1549-960X


Intelligent Automatic Bioisosteric Design (IADE) is an expert system developed at Novartis to identify non-classical bioisosteres. In addition to bioisoster search, one could also use IADE to grow a fragment bound to a protein. Here, we report an evaluation of IADE as a tool for fragment growing. Three examples from the literature served as test case. In each case, IADE could generate close analogues of the published compounds and reproduce their crystallographic binding mode. This exercise validated the use of the IADE system for fragment growing. We have also gained experience to optimize the performance of IADE for this type of applications.

Item Type: Article
Keywords: Fragment-based drug discovery, fragment growing, hit finding, structure-based design, computer-aided drug discovery
Date Deposited: 13 Oct 2015 13:12
Last Modified: 13 Oct 2015 13:12


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