4.
Calculated SQM2.20 scores were scaled by regression factor obtained from the series and shifted so that their average value matches the average experimental binding free energy (ΔG exp). The individual ΔG exp values were obtained from the equation ΔG exp = RT ln K i, where R is the universal gas constant, T is the temperature and K i was measured in this work. The solid line represents the least-squares linear fit of all the points, and its coefficient of determination (R2) is shown. The two dashed lines are separated by 1 kcal/mol on either side.