Combining Electrospray Mass Spectrometry (ESI-MS) and Computational Techniques in the Assessment of G-Quadruplex Ligands: A Hybrid Approach to Optimize Hit Discovery
Giovanni Ribaudo, Alberto Ongaro, Erika Oselladore, Maurizio Memo, Alessandra Gianoncelli
Abstract
techniques in a hybrid high-throughput-screening workflow represents a valuable tool for the medicinal chemist, providing data on the quantitative and structural aspects of ligand-GQ interactions.
Topics & Concepts
ChemistryElectrospray ionizationG-quadruplexMass spectrometryIn silicoDrug discoveryCombinatorial chemistryElectrospraySmall moleculeBoosting (machine learning)Computational biologyChromatographyComputer scienceBiochemistryDNAMachine learningBiologyGeneDNA and Nucleic Acid ChemistryAdvanced biosensing and bioanalysis techniquesRNA and protein synthesis mechanisms