BioData.pt Talks: 3D BioTalks | Session 5: Overview of the Structure-Based Molecular Modelling group @ FCUL
SpotOn is a robust algorithm developed to identify and classify the interfacial residues as Hot-Spots (HS) and Null-Spots (NS) with a final accuracy of 0.95 and a sensitivity of 0.95 on an independent test set.
SPOTONE is a new Machine-Learning (ML) predictor able to accurately classify protein Hot-Spots (HS) via sequence-only features. This algorithm shows an accuracy, AUROC, precision, recall and F1-score of 0.82, 0.83, 0.91, 0.82 and 0.85, respectively, in an independent testing set.
WebSpecmine is a web-based application designed to perform the analysis of metabolomics data based on spectroscopic and chromatographic techniques (NMR, Infrared, UV-visible, and Raman, and LC/GC-MS)) and compound concentrations.