Is structure based drug design ready for selectivity optimization?
S. K. Albanese, J. D. Chodera, A. Volkamer, S. Keng, R. Abel, L. Wang
This study evaluates the accuracy of predicting compound selectivity using free energy calculations for kinase inhibitors, finding that systematic errors correlate between targets and longer simulations improve selectivity prediction.
bioRxiv · Jul 2, 2020Biophysics