Monte quantitative structure-activity relationships

PW91 (Perdew, Wang 1991) a gradient corrected DFT method QCI (quadratic conhguration interaction) a correlated ah initio method QMC (quantum Monte Carlo) an explicitly correlated ah initio method QM/MM a technique in which orbital-based calculations and molecular mechanics calculations are combined into one calculation QSAR (quantitative structure-activity relationship) a technique for computing chemical properties, particularly as applied to biological activity QSPR (quantitative structure-property relationship) a technique for computing chemical properties... [Pg.367]

Vera, A., Montes, M., Usero, J.L., Casado, J. (1992) Quantitative structure-activity relationship study of the biophysicochemical behavior of nitrosamine. J. Pharm. Sci. 61, 791-796. [Pg.267]

Siedle B, Garcfa-Pineres AJ, Murillo R, Schulte-Monting J, Castro V, Riingeler P, Klaas CA, Da Costa FB, Kisiel W, Merfort I (2004) Quantitative structure-activity relationship of sesquiterpene lactones as inhibitors of the transcription factor NF-kB. J Med Chem 47(24) 6042-6054... [Pg.3097]

Big Chemical Encyclopedia