Macromolecular Structure-Activity Relationship: Are We Ready to Use It for Protein Therapeutics Design?
Quantitative Structure-Activity Relationship (QSAR) models have been maturely applied in small molecule drug design and have significant contributions to advance developments in this field. The machine learning foundation of the QSAR models can also be applied in the macromolecule regime. Due to the increase of protein therapeutics especially monoclonal antibodies developments, there is an increasing trend to apply the similar method, Macromolecular Structure-Activity Relationship (MSAR), in protein design and engineering. MSAR and similar methods have been developed to predict protein stability, biophysical properties, and chemical hotspots etc. The tools have a potential to be integrated as key steps in biologics drug development and make strong impacts in this field. Are we there yet? Some cases will be discussed in the presentation.