QSARs quantitative structure activity

Besides the aforementioned descriptors, grid-based methods are frequently used in the field of QSAR quantitative structure-activity relationships) [50]. A molecule is placed in a box and for an orthogonal grid of points the interaction energy values between this molecule and another small molecule, such as water, are calculated. The grid map thus obtained characterizes the molecular shape, charge distribution, and hydrophobicity. [Pg.428]

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]

The QSAR (quantitative structure-activity relationship) approach has been considered for the identification of toxicants that bind to steroid and aryl... [Pg.50]

GR Marshall, CD Barry, HE Bosshard, RA Dammkoehler, DA Dunn. The conformational parameter m drug design The active analog approach. ACS Symp Ser 112 205-226, 1979. JL Fauchere, ed. QSAR Quantitative Structure-Activity Relationships m Drug Design. New York Alan R Liss, 1989, pp 177-181. [Pg.366]

QSARs (quantitative structure-activity relationships) Relationships between structural parameters of chemicals and their toxicity. [Pg.334]

Bis(oxazohnes) figands have been so widely used for the Diels-Alder reaction between N-2-alkenoyl-l,3-oxazolidine-2-one and cyclopentadiene that Lipkowitz and Pradhan developed a QSAR (quantitative structure-activity relationship) using Comparative Molecular Field Analysis (CoMFA) for a set of 23 copper-catalysts containing mainly bis(oxazoline) figands. The generated... [Pg.117]

QSAR quantitative structure-activity relationship SAP sum of atom polarities... [Pg.111]

QSAR quantitative structure-activity relationships RMS root mean square... [Pg.157]

ADMET absorption, distribution, metabolism, excretion and toxicity BLW-ED block-localized wave function energy decomposition hERG human ether-a-go-go-related gene QSAR quantitative structure-activity relationship... [Pg.315]

Mager, P. P. Multivariate Chemometrics in QSAR (Quantitative Structure-Activity Relationships)—A Dialogue. Research Studies Press, Letchworth, United Kingdom, 1988. [Pg.41]

In QSAR Quantitative Structure-Activity Relationships in Drug Design, Faucheee, J.L. (Ed.). Alan Liss Inc., New York, USA, 1989, 173-176. [Pg.332]