Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process
QSAR is an established and powerful method for cheap in silico assessment of physicochemical properties and biological activities of chemical compounds. However, QSAR models are rather complex mathematical constructs that cannot easily be interpreted. Medicinal chemists would benefit from practical guidance regarding which molecules to synthesize.
matched molecular pairs interpretation qsar mmp molecule optimization medicinal chemistry inverse qsar ochem online chemical modelling environment