... of generic platform technologies of broad value to researchers involved in programmatic drug repurposing work. Recent advances in molecular docking methodologies and validation approaches, and their combination with machine learning or deep learning approaches are continually enhancing the precision...

... of the Biochemical Society 2020 enzyme structure enzyme-substrate interactions isotope labelling magic angle spinning molecular docking protein dynamics Enzyme catalysis is required for the vast majority of biochemical reactions to attain rates compatible with the time scales of living organisms...

... on behalf of the Biochemical Society 2016 aminoglycoside antibiotics electrostatic interactions molecular docking MD simulations rRNA thermodynamics Aminoglycosides are antibiotics targeting ribosomes that interfere with bacterial protein synthesis. They are often last chance antibiotics...