Estimating the Strength of Binding Affinity via Delta-Delta-G for Hit Screening After a Deming Regression Calibration.

Abstract

In compound hit screening, an important chemical property is target binding affinity, represented by a parameter ΔΔG. You can measure ΔΔG experimentally (ΔΔG_exp) or by calculations via simulations (ΔΔG_calc). Because it is expensive to measure ΔΔG experimentally, only a few experimental runs are performed. The relationship between the experimental data and the calculated results is a straight line with a slope that is not necessarily one. The goal is to estimate the linear relationship between ΔΔG_exp and ΔΔG_calc by fitting a Deming regression model that will be used to predict future values of ΔΔG_true based on the obtained ΔΔG_calc.