Cheminformatics combines chemistry and computers to extract knowledge from complex databases of molecular properties to create theoretical models that are useful in the prediction of key molecular properties and particularly in drug discovery. An example combining big data and experiment will show the imaging of tumours in 3D using mass spectrometry. The simulation of biological receptors and molecular probes, designed using understanding of the receptor and its dynamic properties, can be a transformative tool in drug discovery. A brief example will be given of translation from simulation and design to human clinical results.
RELEVANT PAPERS
Deep Learning and 3D-DESI Imaging Reveal the Hidden Metabolic Heterogeneity of Cancer Chem. Sci. 2017, 8, 3500.
Design, Characterization, and First-in-Human Study of the Vascular Actions of a Novel Biased Apelin Receptor Agonist Hypertension 2015, 65, 834.
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