Mou, Zhongyu published the artcileMachine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases, SDS of cas: 1885-29-6, the main research area is nitrilase PMI26 1B15 3 hydroxyglutaronitrile mandelonitrile cinnamonitrile machine learning; enzyme specificity; functional annotation; machine learning; modular approach; substrate scope.
Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequence- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they generally cannot predict which specific mols. will be accepted as substrates for a given enzyme, particularly within a class of closely related mols. Combining targeted exptl. activity data with structural modeling, ligand docking, and physicochem. properties of proteins and ligands with various machine learning models provides complementary information that can lead to accurate predictions of substrate scope for related enzymes. Here we describe such an approach that can predict the substrate scope of bacterial nitrilases, which catalyze the hydrolysis of nitrile compounds to the corresponding carboxylic acids and ammonia. Each of the four machine learning models (logistic regression, random forest, gradient-boosted decision trees, and support vector machines) performed similarly (average ROC = 0.9, average accuracy = ∼82%) for predicting substrate scope for this dataset, although random forest offers some advantages. This approach is intended to be highly modular with respect to physicochem. property calculations and software used for structural modeling and docking.
Proteins: Structure, Function, and Bioinformatics published new progress about Carboxylic acids Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, SDS of cas: 1885-29-6.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts