Fig. 3From: QligFEP: an automated workflow for small molecule free energy calculations in QScatter plots for the calculated and experimental relative binding free energies (∆Gbind, kcal/mol) for the series of 16 CDK2 inhibitors, taking 1h1r as reference. The orange line represents the calculated linear equation for the correlation coefficient R2. The black line represents a perfect correlation, and the two dashed lines are +/− 1 and +/− 2 kcal/mol respectivelyBack to article page