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Updated: Feb 11, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
Published on: November 3, 2011
Crius: A novel fragment-based algorithm of de novo substrate prediction for enzymes
Zhiqiang Yao1, Shuiqin Jiang1, Lujia Zhang1,2,3
1State Key Laboratory of Bioreactor Engineering, East China university of Science and Technology, Meilong Road 130th, Shanghai, People's Republic of China.
Abstract:
The study of enzyme substrate specificity is vital for developing potential applications of enzymes. However, the routine experimental procedures require lot of resources in the discovery of novel substrates. This article reports an in silico structure-based algorithm called Crius, which predicts substrates for enzyme. The results of this fragment-based algorithm show good agreements between the simulated and experimental substrate specificities, using a lipase from Candida antarctica (CALB), a nitrilase from Cyanobacterium syechocystis sp. PCC6803 (Nit6803), and an aldo-keto reductase from Gluconobacter oxydans (Gox0644). This opens new prospects of developing computer algorithms that can effectively predict substrates for an enzyme.
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