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

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

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

QCISD (quadratic CISD) 113, 117, 119 QSAR (quantitative structure-activity relationships) 695-706, 710, 711 cross-validation 701 deriving equation 698-70 discriminant analysis 703-5 interpreting equation 702 neural networks 703-5 principal components regression 706 -property relationship 695, 702 selecting compounds for analysis 697-8 QSPR (quantitative structure-property relationship) 695, 702 quadratic region 283-4 quadrupole 76, 181, 183, 185-6, 196 quantitative structure-activity see QSAR quantum mechanics future role 160-1 [Pg.756]

QM/MM, 198-205, 367 QSAR (quantitative structure activity relationship), 108, 114, 367. See also Structure-activity relationships QSPR (quantitative structure property relationship), 108, 308, 314, 367. See also Structure-activity relationships Quadratic configuration interaction, see QCI [Pg.378]

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]

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]

All the techniques described above can be used to calculate molecular structures and energies. Which other properties are important for chemoinformatics Most applications have used semi-empirical theory to calculate properties or descriptors, but ab-initio and DFT are equally applicable. In the following, we describe some typical properties and descriptors that have been used in quantitative structure-activity (QSAR) and structure-property (QSPR) relationships. [Pg.390]

Furthermore, QSPR models for the prediction of free-energy based properties that are based on multilinear regression analysis are often referred to as LFER models, especially, in the wide field of quantitative structure-activity relationships (QSAR). [Pg.489]

The fundamental assumption of SAR and QSAR (Structure-Activity Relationships and Quantitative Structure-Activity Relationships) is that the activity of a compound is related to its structural and/or physicochemical properties. In a classic article Corwin Hansch formulated Eq. (15) as a linear frcc-cncrgy related model for the biological activity (e.g.. toxicity) of a group of congeneric chemicals [37, in which the inverse of C, the concentration effect of the toxicant, is related to a hy-drophobidty term, FI, an electronic term, a (the Hammett substituent constant). Stcric terms can be added to this equation (typically Taft s steric parameter, E,). [Pg.505]

Quantitative Structure-Activity Relationships (QSAR) 3,10, 96, 213, 291, 390, 401ff, 474, 489, 504f, 605 [Pg.644]

When the property being described is a physical property, such as the boiling point, this is referred to as a quantitative structure-property relationship (QSPR). When the property being described is a type of biological activity, such as drug activity, this is referred to as a quantitative structure-activity relationship (QSAR). Our discussion will first address QSPR. All the points covered in the QSPR section are also applicable to QSAR, which is discussed next. [Pg.243]

Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology W. Karcher, J. Devillers, Eds., Kluwer, Dordrecht (1990). [Pg.251]

Quadratic synchronous transit (QST), 153 Quadrupole moment, 110 Quantitative structure activity relationship, see QSAR Quantitative stixicture property relationship, see QSPR Quantum mechanics, 10-12, 367. See also ab initio, Semiempirical Quantum Monte Carlo (QMC), 26-27, 219, 367. See also Correlation, ab initio time complexity, 130 Quasiclassical calculation, 168 Quasi-Newton, 70, 131, 152 [Pg.378]

Quantitative Structure—Activity Relationships (QSAR). Quantitative Stmcture—Activity Relationships (QSAR) is the name given to a broad spectmm of modeling methods which attempt to relate the biological activities of molecules to specific stmctural features, and do so in a quantitative manner (see Enzyme INHIBITORS). The method has been extensively appHed. The concepts involved in QSAR studies and a brief overview of the methodology and appHcations are given here. [Pg.168]

Quantitative Structure—Activity Relationships. Many quantitative stmcture—activity relationship (QSAR) studies of progestins have appeared in the Hterature and an extensive review of this work is available (174). QSAR studies attempt to correlate electronic, steric, and/or hydrophobic properties to progestational activity or receptor binding affinity. A review focusing on the problems associated with QSAR of steroids has been pubUshed (175). [Pg.220]

Quantitative structure-activity relationship (QSAR), 351, 358 nonlinear, 360 Quantum dispersion, 138 Quantum mechanical/molecular mechanical (QM/MM), 3, 196, 222, 419, 446 boundary, 226 frozen orbital approach, 226 generalized hybrid orbital, 226 link atom approach, 226 local self-consistent field, 226 Quantum mechanics, 221 Quasi-harmonic analysis, 86, 154, 164 Quaternion, 119 [Pg.510]

QCISD(T) 207, 208 QCPE (Quantum Chemistry Program Exchange) 173 QM/MM model 262 QSAR (Quantitative Structure and Activity Relations) 56 QST (Quadratic Synchronous Transit) [Pg.334]

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