Quantitative structure-activity relationships experimental design

The pioneering works in chemometrics are summarized in some books. In a later phase chemometrics has been presented more fundamentally. Nowadays a series of books for the different aspects of chemometrics are available, such as in analytical chemistry, spectroscopy, calibration, quantitative structure-activity relationships, experimental design, chemical structures, organic synthesis, and neural networks. Research papers in chemometrics are widespread but some concentration occurs in journals of analytical chemistry, chromatography, spectroscopy, and computer chemistry. Two journals have the word chemometrics in their name Chemometrics and Intelligent Laboratory Systems and Journal of Chemometrics. Comprehensive reviews about chemometrics in analytical chemistry have appeared since 1980 every two years 1982, 1984, 1986, 1988, 1990, 1992, 1994, and 1996. ... 

Quantitative Structure-Activity Relationship Design. Increasing economic pressures toward more, better, and cheaper pesticides have led to ihe development and application of the Quantitative Structure-Activity Relationship IQSARl paradigm and related experimental design principles for pesticides. Theoretically, quantitative delenninulion of the relationships between chemical structure and hiological and environmental properties of... 

Structure-based drug design approaches rely on the availability of structural information about protein-ligand complexes. In contrast, ligand-based approaches rely only on the experimental structure-activity relationships for ligands only. As discussed above, QSAR methods are typically used to find correlations between ligands binding affinities and their chemical descriptors. As an innovative use of QSAR approaches, several so-called receptor-dependent quantitative structure-activity relationship (RD-QSAR) methods have been... 

Norinder, U. and Hogberg, T. (1992). PLS Based Quantitative Structure-Activity Relationship for Substituted Benzamides of Clebopride Type. Application of Experimental Design in Drug Design. Acta Chem.Scand.,46,363-366. 

POP) in the environment, that is, how the chemical in water will be taken up by animal and vegetable life and by soils and sediments. This coefficient is also used as an indicator of chemical hydrophobicity in most quantitative structure-activity relationship (QSAR) models for designing new drugs (Franke, 1984). Experimental values of the octanol-water partition coefficient for the hydrophobic chemicals common in the chemical industry vary... 

Norinder, U., Hogberg, T. PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design. Acta Chem. Scand. 1992, 46, 363-366. 

Molecular Similarity and QSAR. - In a first contribution on the design of a practical, fast and reliable molecular similarity index Popelier107 proposed a measure operating in an abstract space spanned by properties evaluated at BCPs, called BCP space. Molecules are believed to be represented compactly and reliably in BCP space, as this space extracts the relevant information from the molecular ab initio wave functions. Typical problems of continuous quantum similarity measures are hereby avoided. The practical use of this novel method is adequately illustrated via the Hammett equation for para- and me/a-substituted benzoic acids. On the basis of the author s definition of distances between molecules in BCP space, the experimental sequence of acidities determined by the well-known a constant of a set of substituted congeners is reproduced. Moreover, the approach points out where the common reactive centre of the molecules is. The generality and feasibility of this method will enable predictions in medically related Quantitative Structure Activity Relationships (QSAR). This contribution combines the historically disparate fields of molecular similarity and QSAR. 

In order to calculate the similarity between fragments (substituents, spacers, or rings) that one wants to replace in the process of bioisosteric design, it is necessary to quantify somehow their properties and express them as a set of numerical values -descriptors. In the classical years of quantitative structure-activity relationship (QSAR), the properties of substituents were mostly characterized by experimentally derived parameters. Hammett sigma constants a (and several variations of this parameter) played a prominent role in characterizing the electron-donating or electron-accepting power of substituents 7], and the Hansch n parameter, defined... 

Artificial Intelligence in Chemistry Chemical Engineering Expert Systems Chemometrics Multivariate View on Chemical Problems Electrostatic Potentials Chemical Applications Environmental Chemistry QSAR Experimental Data Evaluation and Quality Control Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry NMR Data Correlation with Chemical Structure Protein Modeling Protein Structure Prediction in ID, 2D, and 3D Quality Control, Data Analysis Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Spectroscopic Databases Structure Determination by Computer-based Spectrum Interpretation. 

---