drugforge.alchemy.predict.pic50_to_dg

drugforge.alchemy.predict.pic50_to_dg(pic50: float, uncertainty: float, temperature: ~pint.Quantity = <Quantity(298.15, 'kelvin')>) → tuple[Quantity, Quantity]

Convert the PIC50 value and its uncertainty to dg.

Notes:

We use a different function for this due to the slightly different error propagation formula. uncertainty calculated using: G = RTLn(Ki) Ki = 10^(-pK) sigma(G) = dG/dKi * sigma(Ki) sigma(G) = sigma(pK) * RT * d Ln(10^-pK) / dpK sigma(G) = sigma(pK) * RT * Ln(10)

Args:

pic50: The pIC50 value. uncertainty: The standard deviation in the pIC50 value temperature: Experimental temperature. Default: 298.15 * unit.kelvin.

Returns:

dg: Gibbs binding free energy. ddg: Error in binding free energy.