HIGHLIGHTS
- who: Ruan M. Carvalho and collaborators from the Computational Modeling, Federal University of Juiz de Fora, Brazil have published the research: Gaussian Processes Regression for Cyclodextrin Host-Guest Binding Prediction, in the Journal: (JOURNAL)
- what: The authors evaluate the performance of three well-known ML methods - Support Vector Regression (SVR) Gaussian Process Regression (GPR) and eXtreme Gradient Boosting (XGB) - to predict the binding affinity of cyclodextrin and known ligands. The authors focused on building a generalized model capable of pre-screening systems of different classes of cyclodextrin and a variety of ligand molecules. The authors . . .
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