Quantitative structure-activity relationships generating QSARs

Horvath, D., Bonachera, E., Solov ev, V, Gaudin, C. and Varnek, A. (2007) Stochastic versus stepwise strategies for quantitative structure-activity relationship generations how much effort may the mining for successful QSAR models take J. Chem. Inf. Model, 47, 927-939. 

Computational techniques intended to automate generation and mining of virtual libraries of compounds have successfully been developed and used in recent years for molecular and materials discovery and optimization. This activity has been extensively used in the field of drug discovery where quantitative structure property relationships and quantitative structure activity relationships (QSPR/QSAR) have been used to build correlations between structural molecular features and the experimentally measured properties or activities of the molecules. QSPR/QSAR approaches have been reported in the literature to predict many physicochemical properties, such as vapor pres-... 

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... 

Baroni, M., Costantino, G., Cruciani, G., Riganelli, D., Valigi, R. and Clementi, S. (1993) Generating optimal linear PLS estimations (GOLPE) an advanced chemometric tool for handling 3D-QSAR problems. Quantitative Structure-Activity Relationships, 12, 9-20. 

The two major independent in silico methods for the prediction of toxicity are quantitative-structure-activity-relationship (QSAR) and expert systems (e.g. DEREK, MultiCASE). QSAR means the quantitative relationship between a chemical structure and its biological/ toxicological activity with the help of chemical descriptors that are generated from the... 

Quantitative Structure Activity Relationship (QSAR) is a method that makes predictions by the quantitative description of molecular properties with the use of descriptors of the chemical structure (Dearden 2003). This means QSAR models describe the quantitative or calculated relationship between a chemical structure and their biological activity (e.g. toxicity) with the help of chemical descriptors that are generated from the molecular structure (Durham and Pearl 2001). This relationship is described in from of a mathematical equation (e.g. log 1/C = a tt + b a +. .. + const). QSAR models generally show better predictivity if all compounds of a dataset involved in the prediction are derived from a congeneric series of compounds, that means they should all act by the same mechanism of action, since the physico-chemical and structural descriptors used in the QSAR reflect the same mechanism of action. Sometimes it is difficult to determine the mechanism of action, so series of compounds involved in a QSAR model are often restricted to a given chemical class in the hope that this will ensure a single mechanism of action (Dearden 2003). 

D. F. V. Lewis, Prog. Drug Metab., 12, 205 (1990). MO-QSARs A Review of Molecular Orbital-Generated Quantitative Structure-Activity Relationships. 

---