In Silico Target Deconvolution

Two different types of in silico analysis are relevant for in silica target deconvolution (i) correlation analysis between phenotypic screening results and the in vitro biochemical profile of the screened compounds and (ii) machine learning models to predict the targets for the hits in the phenotypic screening. Two independent studies have been published very recently where the Fisher exact test 

An important drawback of all knowledge-based approaches to target deconvolution is that they are only applicable to identify targets for which there are already known small-molecule modulators, with a reasonable amoimt of in vitro bioactivity data available, thus completely new targets cannot be predicted. Another issue is that if the compounds are active against two or more 

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U.H., and Bender, A. (2009) Fishing the target of antituhercular compounds in silico target deconvolution model development and validation. Journal of Proteome Research, 8, 2788—2798. 

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