Related Experiment Video
Updated: May 17, 2026

Defining Substrate Specificities for Lipase and Phospholipase Candidates
Published on: November 23, 2016
Prediction of enzyme activity with neural network models based on electronic and geometrical features of substrates
1Institute of Catalysis and Surface Chemistry, Polish Academy of Science, Kraków, Poland. ncszalen@cyfronet.pl
Background:
Artificial Neural Networks (ANNs) are introduced as robust and versatile tools in quantitative structure-activity relationship (QSAR) modeling. Their application to the modeling of enzyme reactivity is discussed, along with methodological issues. Methods of input variable selection, optimization of network internal structure, data set division and model validation are discussed. The application of ANNs in the modeling of enzyme activity over the last 20 years is briefly recounted.
Methods:
The discussed methodology is exemplified by the case of ethylbenzene dehydrogenase (EBDH). Intelligent Problem Solver and genetic algorithms are applied for input vector selection, whereas k-means clustering is used to partition the data into training and test cases.
Results:
The obtained models exhibit high correlation between the predicted and experimental values (R(2) > 0.9). Sensitivity analyses and study of the response curves are used as tools for the physicochemical interpretation of the models in terms of the EBDH reaction mechanism.
Conclusions:
Neural networks are shown to be a versatile tool for the construction of robust QSAR models that can be applied to a range of aspects important in drug design and the prediction of biological activity.
Related Concept Videos
Induced-fit Model
Enzymes exhibit substrate specificity, meaning that they can only bind to certain substrates. This is mainly determined by the shape and chemical characteristics of...
Enzymes
Enzyme deficiencies can often translate into life-threatening diseases. For example, a genetic abnormality resulting in the deficiency of the enzyme G6PD...
Enzyme Inhibition
Introduction to Mechanisms of Enzyme Catalysis
Introduction to Enzyme Kinetics
The experimenter can then plot the initial reaction rate or velocity (Vo) of a given trial against the substrate concentration ([S]) to obtain a graph of the reaction properties. For many enzymatic reactions involving a...
Allosteric Regulation
