New research progress on 525-76-8 in 2021. Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. 525-76-8, Name is 2-Methyl-4H-benzo[d][1,3]oxazin-4-one, molecular formula is C9H7NO2, belongs to pyrrolines compound, is a common compound. In a patnet, author is Mou, Zhongyu, once mentioned the new application about 525-76-8, SDS of cas: 525-76-8.
Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases
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 molecules will be accepted as substrates for a given enzyme, particularly within a class of closely related molecules. Combining targeted experimental activity data with structural modeling, ligand docking, and physicochemical 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 = similar to 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 physicochemical property calculations and software used for structural modeling and docking.
Therefore, this conceptually novel strategy might open impressive avenues to establish green and sustainable chemistry platforms. 525-76-8, you can contact me at any time and look forward to more communication. SDS of cas: 525-76-8.
Reference:
Pyrroline – Wikipedia,
,1-Pyrroline | C4H7N – PubChem