Rotational and translational entropy of organic molecule

Value 14 kcal/mole
Organism Generic
Reference Andrews PR, Craik DJ, Martin JL. Functional group contributions to drug-receptor interactions. J Med Chem. 1984 Dec27(12):1648-57.PubMed ID6094812
Method The binding constants and structural components of 200 drugs and enzyme inhibitors have been used to calculate the average binding energies of 10 common functional groups. As expected, charged groups bind more strongly than polar groups, which in turn bind more tightly than nonpolar groups. The intrinsic binding enrgy values may be used to determine the goodness of fit of a drug to its receptor. This is done by comparing the observed binding constant to the average binding energy calculated by summing the intrinsic binding energies of the component groups and then subtracting two entropy related terms (14 kcal/mol for the loss of overall rotational and translational entropy and 0.7 kcal/mol for each degree of conformational freedom).
Comments See BNID 105018-9
Entered by Uri M
ID 105020